Metaflumizone_Z_CONF54_water

Title:	Metaflumizone_Z_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346470
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H16F6N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Metaflumizone_Z_CONF54_water
F	5.397313	-3.338613	1.254067
F	6.226112	-1.368340	1.463159
F	6.850196	-2.629108	-0.163143
F	-9.920033	-0.052960	0.331310
F	-8.373989	0.073496	1.822625
F	-8.445756	-1.614956	0.508012
O	-7.920447	0.378759	-0.337021
O	-1.954660	-1.914358	-1.930251
N	0.182572	-0.066159	0.079566
N	-0.245917	-0.940179	-0.845423
N	-2.391569	-0.258454	-0.402543
N	7.031132	4.961365	-0.604427
C	1.795410	1.023298	1.442070
C	1.424831	0.074317	0.331782
C	2.545010	-0.592415	-0.374874
C	2.927391	1.929586	1.040195
C	3.565731	-1.185132	0.361075
C	4.687500	-1.695377	-0.279569
C	2.663371	-0.521851	-1.763088
C	2.763295	2.825555	-0.014880
C	4.165092	1.846801	1.670648
C	4.793003	-1.637015	-1.662618
C	3.773905	-1.051439	-2.398407
C	5.790506	-2.261440	0.560825
C	3.812886	3.617104	-0.440963
C	5.226291	2.633670	1.259054
C	5.050720	3.516638	0.195663
C	-3.781057	-0.165691	-0.434013
C	-1.583182	-1.088076	-1.108698
C	-4.616916	-0.936398	-1.243878
C	-4.357211	0.783899	0.415556
C	-6.537283	0.178105	-0.335009
C	-5.991772	-0.760943	-1.187413
C	-5.726880	0.959901	0.469176
C	6.143104	4.317429	-0.245967
C	-8.641233	-0.297767	0.569165
H	0.911858	1.602026	1.715405
H	2.085429	0.449068	2.326534
H	3.486296	-1.230239	1.440720
H	1.904567	-0.023445	-2.353029
H	1.805638	2.899203	-0.515678
H	4.305394	1.151895	2.488916
H	5.660409	-2.026168	-2.177092
H	3.858949	-0.988529	-3.474454
H	3.680010	4.305712	-1.264332
H	6.186376	2.558230	1.751268
H	0.384028	-1.570987	-1.329898
H	-1.922248	0.365480	0.241234
H	-4.221496	-1.673956	-1.921140
H	-3.723244	1.397655	1.044078
H	-6.629689	-1.356451	-1.827450
H	-6.147632	1.711660	1.123495

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.339958
F2	C24	1.342232
F3	C24	1.335010
F4	C36	1.323569
F5	C36	1.334323
F6	C36	1.333018
O7	C32	1.397644
O7	C36	1.341042
O8	C29	1.222983
N9	N10	1.342802
N9	C14	1.275364
N10	C29	1.370936
N10	H47	1.014626
N11	C29	1.356620
N11	C28	1.392937
N11	H48	1.011931
N12	C35	1.154011
C13	H37	1.091010
C13	C14	1.506862
C13	C16	1.504740
C13	H38	1.093676
C14	C15	1.482800
C15	C19	1.395036
C15	C17	1.390973
C16	C21	1.391484
C16	C20	1.393869
C17	H39	1.083503
C17	C18	1.388935
C18	C22	1.388294
C18	C24	1.497769
C19	H40	1.082692
C19	C23	1.384695
C20	C25	1.381933
C20	H41	1.083203
C21	H42	1.082655
C21	C26	1.383733
C22	H43	1.080980
C22	C23	1.386667
C23	H44	1.081234
C25	C27	1.395571
C25	H45	1.081561
C26	H46	1.081540
C26	C27	1.393290
C27	C35	1.424642
C28	C30	1.395898
C28	C31	1.398371
C30	H49	1.076584
C30	C33	1.387156
C31	C34	1.381971
C31	H50	1.083352
C32	C34	1.383717
C32	C33	1.380575
C33	H51	1.082227
C34	H52	1.081807

Solvation input


CPCM Dielectric	-0.05393576Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1892.95485239	Eh
Nuclear Repulsion	3568.37047185	Eh
Electronic Energy	-5461.32532424	Eh
One Electron Energy	-9689.50755002	Eh
Two Electron Energy	4228.18222578	Eh
Potential Energy	-3778.70594666	Eh
Kinetic Energy	1885.75109428	Eh
Virial Ratio	2.00382010
Dispersion correction	-0.026210373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.44937	-18.01477	0.43460
y	15.31019	-15.17055	0.13964
z	-7.38444	8.35614	0.97170
μ [Debye]			2.72882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95485239	Eh
Final Single Point Energy	-1892.98106276
CPCM Dielectric	-0.05393576	Eh
Nuclear Repulsion	3568.37047185	Eh
Dispersion correction	-0.026210373	Eh

Report data

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