Noviflumuron_CONF4_water

Title:	Noviflumuron_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343387
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H7Cl2F9N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Noviflumuron_CONF4_water
Cl	2.035021	-2.883910	0.015532
Cl	2.603096	2.424154	0.711303
F	6.462268	-0.177694	-1.678930
F	3.880570	-1.183484	-1.754224
F	4.070282	0.922419	-1.474217
F	7.634638	0.317694	0.610777
F	5.838975	0.051746	1.764598
F	6.014878	1.713154	0.403840
F	-0.754971	-2.227095	-0.009037
F	-6.397340	1.356175	1.816793
F	-6.279496	-1.596546	-1.802997
O	3.562448	-0.349942	0.295262
O	-2.377189	2.382358	0.134537
O	-4.242782	-1.291732	0.136581
N	-1.976964	0.132145	0.176858
N	-4.135826	0.980495	0.043071
C	5.756736	-0.465376	-0.539183
C	4.274813	-0.254899	-0.861666
C	2.203409	-0.192608	0.241222
C	-0.590691	0.103986	0.221741
C	6.307398	0.425273	0.576368
C	1.383052	-1.306909	0.109309
C	1.614666	1.049581	0.410783
C	0.014812	-1.145947	0.106209
C	0.238227	1.207314	0.398098
C	-2.762675	1.231409	0.125894
C	-6.279758	-0.107646	-0.002111
C	-4.797769	-0.210122	0.075925
C	-7.037247	0.658734	0.874174
C	-6.978025	-0.847878	-0.949307
C	-8.413741	0.706325	0.823707
C	-8.351425	-0.814294	-1.053595
C	-9.061854	-0.032033	-0.154816
H	5.915858	-1.511648	-0.261295
H	-0.174992	2.192462	0.531803
H	-2.465801	-0.760173	0.139331
H	-4.684428	1.826280	-0.051422
H	-8.965279	1.304954	1.535509
H	-8.853769	-1.387226	-1.820861
H	-10.140673	-0.000483	-0.216146

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	C22	1.709032
Cl2	C23	1.719522
F3	C17	1.370970
F4	C18	1.346981
F5	C18	1.342807
F6	C21	1.332037
F7	C21	1.330727
F8	C21	1.331905
F9	C24	1.332189
F10	C29	1.335828
F11	C30	1.333129
O12	C19	1.369183
O12	C18	1.361976
O13	C26	1.213819
O14	C28	1.217198
N15	C20	1.387285
N15	C26	1.352154
N15	H36	1.018136
N16	C26	1.398342
N16	H37	1.012544
N16	C28	1.362651
C17	H34	1.094179
C17	C18	1.531141
C17	C21	1.530013
C19	C22	1.389983
C19	C23	1.385064
C20	C25	1.391237
C20	C24	1.393669
C22	C24	1.377679
C23	C25	1.385505
C25	H35	1.076635
C27	C28	1.487576
C27	C30	1.390216
C27	C29	1.388886
C29	C31	1.378241
C30	C32	1.377763
C31	H38	1.081301
C31	C33	1.386625
C32	C33	1.387244
C32	H39	1.081341
C33	H40	1.081021

Solvation input


CPCM Dielectric	-0.03747137Eh
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	-2806.51549817	Eh
Nuclear Repulsion	3891.91691201	Eh
Electronic Energy	-6698.43241018	Eh
One Electron Energy	-11620.81836829	Eh
Two Electron Energy	4922.38595810	Eh
Potential Energy	-5605.18411379	Eh
Kinetic Energy	2798.66861562	Eh
Virial Ratio	2.00280379
Dispersion correction	-0.020713179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.83137	48.97683	-3.85454
y	2.93549	-3.28926	-0.35378
z	0.88601	-0.71310	0.17291
μ [Debye]			9.84845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.51549817	Eh
Final Single Point Energy	-2806.53621135
CPCM Dielectric	-0.03747137	Eh
Nuclear Repulsion	3891.91691201	Eh
Dispersion correction	-0.020713179	Eh

Report data

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