Tetraniliprole_CONF7_water

Title:	Tetraniliprole_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347858
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H16ClF3N10O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Tetraniliprole_CONF7_water
Cl	-0.336459	-1.580319	0.932878
F	-3.293561	-2.096823	-0.267953
F	-4.154794	-2.614076	1.640175
F	-5.382923	-1.740844	0.105292
O	2.723437	3.832044	-0.579556
O	0.826990	1.948801	-3.172686
N	0.721839	1.325814	0.892594
N	3.018325	1.702492	-1.215985
N	-0.534928	1.387400	1.314620
N	-3.210158	1.554767	1.275453
N	2.757850	0.757476	1.802969
N	-3.344575	0.584685	0.417510
N	-3.570774	1.241453	2.487404
N	-0.850835	0.812272	-2.193264
N	-3.986248	0.021070	2.446756
N	1.381170	-4.800263	-1.842462
C	1.034830	2.374115	0.079499
C	-1.053122	2.456045	0.754883
C	2.667210	0.367812	-1.440834
C	-0.101314	3.136734	-0.019012
C	-2.496743	2.777900	0.959342
C	2.324061	2.680110	-0.588110
C	3.644112	-0.604706	-1.180633
C	1.402648	0.005913	-1.928659
C	1.577646	0.330976	1.403819
C	3.301192	-1.939360	-1.314483
C	1.082398	-1.337930	-2.044422
C	2.021822	-2.307016	-1.716748
C	5.035369	-0.223951	-0.778743
C	0.438246	1.021005	-2.468935
C	1.187482	-1.005201	1.486006
C	2.093602	-1.913734	2.006869
C	-3.830472	-0.361415	1.178158
C	3.628329	-0.119836	2.282748
C	3.338381	-1.466259	2.412187
C	1.668408	-3.684185	-1.791379
C	-4.170907	-1.715697	0.661088
C	-1.880020	1.708241	-2.666252
H	-0.236933	4.027946	-0.609122
H	-2.930917	3.218705	0.064193
H	-2.655179	3.468225	1.786431
H	3.950442	1.980180	-1.502057
H	4.033972	-2.702401	-1.086719
H	0.113959	-1.642220	-2.417096
H	5.585258	-1.094096	-0.426268
H	5.585435	0.188927	-1.628050
H	5.054205	0.527060	0.009505
H	1.830415	-2.959956	2.081778
H	-1.104435	0.121523	-1.503469
H	4.589299	0.272073	2.589055
H	4.068048	-2.151847	2.818006
H	-1.913845	1.731458	-3.755071
H	-1.731450	2.726932	-2.305182
H	-2.838472	1.350705	-2.305461

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C31	1.720206
F2	C37	1.333458
F3	C37	1.328893
F4	C37	1.333613
O5	C22	1.219232
O6	C30	1.227678
N7	C17	1.363093
N7	N9	1.327163
N7	C25	1.408353
N8	H42	1.013800
N8	C19	1.398288
N8	C22	1.353502
N9	C18	1.312948
N10	C21	1.450842
N10	N12	1.301996
N10	N13	1.302703
N11	C34	1.325744
N11	C25	1.316854
N12	C33	1.307588
N13	N15	1.289808
N14	C30	1.334651
N14	H49	1.008595
N14	C38	1.444195
N15	C33	1.334130
N16	C36	1.153579
C17	C22	1.483729
C17	C20	1.371902
C18	C20	1.402922
C18	C21	1.493130
C19	C24	1.402876
C19	C23	1.402795
C20	H39	1.077442
C21	H40	1.088167
C21	H41	1.088911
C23	C29	1.497360
C23	C26	1.384490
C24	C27	1.386317
C24	C30	1.500794
C25	C31	1.394400
C26	H43	1.082162
C26	C28	1.390603
C27	C28	1.388890
C27	H44	1.081366
C28	C36	1.423751
C29	H46	1.092869
C29	H47	1.088902
C29	H45	1.088011
C31	C32	1.384841
C32	C35	1.383471
C32	H48	1.081415
C33	C37	1.489073
C34	H50	1.082072
C34	C35	1.383358
C35	H51	1.080340
C38	H53	1.090952
C38	H52	1.089592
C38	H54	1.084727

Solvation input


CPCM Dielectric	-0.07710909Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2305.86011878	Eh
Nuclear Repulsion	4875.04469239	Eh
Electronic Energy	-7180.90481117	Eh
One Electron Energy	-12860.63458183	Eh
Two Electron Energy	5679.72977066	Eh
Potential Energy	-4604.06118911	Eh
Kinetic Energy	2298.20107032	Eh
Virial Ratio	2.00333263
Dispersion correction	-0.044944953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.60524	-30.89340	1.71184
y	16.92529	-16.85177	0.07352
z	-10.56531	11.13917	0.57386
μ [Debye]			4.59294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86011878	Eh
Final Single Point Energy	-2305.90506374
CPCM Dielectric	-0.07710909	Eh
Nuclear Repulsion	4875.04469239	Eh
Dispersion correction	-0.044944953	Eh

Report data

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