benzofenap_CONF73_octanol

Title:	benzofenap_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377322
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
benzofenap_CONF73_octanol
Cl	-0.703152	1.861356	-3.094809
Cl	-3.836204	3.896773	0.819282
O	3.250016	-1.573089	-0.206960
O	0.314087	-0.718431	-1.502299
O	1.574506	-1.552555	1.870279
N	4.060012	0.487630	0.199383
N	3.759417	1.801972	0.189188
C	1.954766	0.596124	-0.427879
C	3.029197	-0.269084	-0.173334
C	2.502633	1.888503	-0.159812
C	0.619886	0.285215	-0.881566
C	-0.461490	1.249970	-0.497149
C	1.869566	3.229869	-0.290867
C	2.215675	-2.533119	-0.184190
C	5.375918	0.034449	0.580600
C	-1.188460	1.976009	-1.432724
C	-2.238307	2.823465	-1.076085
C	-0.789288	1.360659	0.845637
C	1.307738	-2.372794	1.018198
C	0.120193	-3.247067	1.112607
C	-2.536809	2.882073	0.287859
C	-1.835865	2.170471	1.245041
C	-3.020412	3.635773	-2.058902
C	-0.173438	-4.216130	0.152044
C	-0.732572	-3.111413	2.209543
C	-2.145425	-4.888837	1.379372
C	-1.288332	-5.024257	0.288553
C	-1.846590	-3.919434	2.337160
C	-3.368565	-5.742574	1.501066
H	1.082557	3.390900	0.445961
H	2.624395	4.002008	-0.146318
H	1.430484	3.375044	-1.278359
H	1.652387	-2.524889	-1.116303
H	2.723400	-3.497822	-0.113557
H	5.313488	-0.730023	1.353117
H	5.922244	-0.363746	-0.273773
H	5.917916	0.887479	0.977064
H	-0.225490	0.806997	1.585925
H	-2.097440	2.248466	2.291331
H	-4.077507	3.368271	-2.028788
H	-2.949467	4.699573	-1.828852
H	-2.677107	3.497981	-3.079453
H	0.461051	-4.357310	-0.713339
H	-0.524845	-2.369628	2.969748
H	-1.496324	-5.773375	-0.465801
H	-2.495773	-3.797986	3.195910
H	-4.195918	-5.312794	0.931430
H	-3.198450	-6.746221	1.111484
H	-3.698383	-5.829713	2.535866

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	C16	1.735280
Cl2	C21	1.732182
O3	C9	1.322997
O3	C14	1.411396
O4	C11	1.219068
O5	C19	1.212435
N6	C9	1.331959
N6	C15	1.443020
N6	N7	1.348316
N7	C10	1.307209
C8	C9	1.402776
C8	C10	1.429077
C8	C11	1.443745
C10	C13	1.489031
C11	C12	1.499301
C12	C18	1.386643
C12	C16	1.389575
C13	H31	1.089431
C13	H32	1.090417
C13	H30	1.090059
C14	H34	1.092440
C14	H33	1.089126
C14	C19	1.515187
C15	H37	1.085636
C15	H35	1.088622
C15	H36	1.089488
C16	C17	1.395547
C17	C21	1.397455
C17	C23	1.495815
C18	H38	1.082791
C18	C22	1.382260
C19	C20	1.477677
C20	C24	1.395702
C20	C25	1.396022
C21	C22	1.383437
C22	H39	1.081308
C23	H41	1.090700
C23	H40	1.090832
C23	H42	1.085527
C24	H43	1.082310
C24	C27	1.383724
C25	C28	1.382107
C25	H44	1.082269
C26	C29	1.496579
C26	C27	1.393855
C26	C28	1.395135
C27	H45	1.083277
C28	H46	1.083347
C29	H49	1.089580
C29	H47	1.092570
C29	H48	1.089964

Solvation input


CPCM Dielectric	-0.03224813Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.09481988	Eh
Nuclear Repulsion	3082.39954296	Eh
Electronic Energy	-5188.49436284	Eh
One Electron Energy	-9017.36156710	Eh
Two Electron Energy	3828.86720426	Eh
Potential Energy	-4205.80264649	Eh
Kinetic Energy	2099.70782661	Eh
Virial Ratio	2.00304185
Dispersion correction	-0.028043096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.78297	-6.14385	-0.36088
y	-21.91231	20.01601	-1.89630
z	8.90276	-8.43992	0.46284
μ [Debye]			5.04559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09481988	Eh
Final Single Point Energy	-2106.12286298
CPCM Dielectric	-0.03224813	Eh
Nuclear Repulsion	3082.39954296	Eh
Dispersion correction	-0.028043096	Eh

Report data

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