benzofenap_CONF22_octanol

Title:	benzofenap_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377370
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_CONF22_octanol
Cl	-0.875882	0.210151	-1.122156
Cl	-3.602434	4.765427	-0.091668
O	3.125374	-1.280062	0.921520
O	0.720114	0.322349	2.310758
O	1.727032	-2.174137	-1.181391
N	3.821661	0.275487	-0.580499
N	3.517947	1.473881	-1.113368
C	1.930583	0.870720	0.369586
C	2.915314	-0.122129	0.308402
C	2.381040	1.839863	-0.576862
C	0.797867	0.941989	1.262533
C	-0.318425	1.875177	0.903225
C	1.779596	3.144767	-0.965592
C	2.050115	-2.164487	1.166029
C	4.995506	-0.449122	-1.003385
C	-1.147870	1.647273	-0.189064
C	-2.185488	2.511546	-0.540910
C	-0.554056	2.979394	1.708327
C	1.322158	-2.553658	-0.104635
C	0.120676	-3.404807	0.031099
C	-2.351024	3.628158	0.281364
C	-1.565194	3.868016	1.394981
C	-3.083318	2.294600	-1.717375
C	-0.336270	-3.857398	1.270410
C	-0.584386	-3.770836	-1.116048
C	-2.169412	-5.024594	0.211035
C	-1.463541	-4.653921	1.354979
C	-1.711437	-4.566696	-1.023716
C	-3.371982	-5.909397	0.313906
H	2.478190	3.691093	-1.598394
H	0.855030	3.016860	-1.529588
H	1.551418	3.766994	-0.100784
H	2.501928	-3.058452	1.602349
H	1.361992	-1.753388	1.904694
H	4.731704	-1.458413	-1.314302
H	5.424190	0.077684	-1.850427
H	5.738248	-0.501215	-0.208489
H	0.071957	3.161027	2.572248
H	-1.738596	4.738006	2.013206
H	-2.829224	1.398986	-2.275674
H	-4.123595	2.202157	-1.402535
H	-3.028258	3.137883	-2.406999
H	0.175562	-3.593667	2.186785
H	-0.253068	-3.430216	-2.088355
H	-1.803083	-4.990915	2.326998
H	-2.246683	-4.837003	-1.925885
H	-3.076233	-6.938704	0.528586
H	-4.032312	-5.593384	1.122176
H	-3.947612	-5.919326	-0.610621

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	1.734923
Cl2	C21	1.731635
O3	C9	1.326969
O3	C14	1.413568
O4	C11	1.220154
O5	C19	1.211347
N6	N7	1.346232
N6	C9	1.330304
N6	C15	1.442845
N7	C10	1.309328
C8	C10	1.427555
C8	C11	1.444119
C8	C9	1.399710
C10	C13	1.488496
C11	C12	1.498683
C12	C18	1.386725
C12	C16	1.390329
C13	H30	1.089470
C13	H31	1.090538
C13	H32	1.089552
C14	H33	1.092558
C14	H34	1.090019
C14	C19	1.515243
C15	H36	1.085714
C15	H35	1.088545
C15	H37	1.089146
C16	C17	1.395498
C17	C23	1.495739
C17	C21	1.396553
C18	C22	1.382112
C18	H38	1.082239
C19	C20	1.478661
C20	C25	1.395362
C20	C24	1.396256
C21	C22	1.383909
C22	H39	1.081274
C23	H40	1.085535
C23	H42	1.090752
C23	H41	1.090801
C24	C27	1.382874
C24	H43	1.082252
C25	H44	1.082208
C25	C28	1.382810
C26	C29	1.496540
C26	C28	1.394282
C26	C27	1.394367
C27	H45	1.083363
C28	H46	1.083265
C29	H48	1.090505
C29	H47	1.092258
C29	H49	1.089127

Solvation input


CPCM Dielectric	-0.03284187Eh
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	-2106.09572706	Eh
Nuclear Repulsion	3122.26470971	Eh
Electronic Energy	-5228.36043677	Eh
One Electron Energy	-9097.07175566	Eh
Two Electron Energy	3868.71131889	Eh
Potential Energy	-4205.81394757	Eh
Kinetic Energy	2099.71822051	Eh
Virial Ratio	2.00303732
Dispersion correction	-0.028914471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.06696	-4.91210	-0.84514
y	-22.67297	21.24489	-1.42808
z	-1.33074	1.84888	0.51813
μ [Debye]			4.41875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09572706	Eh
Final Single Point Energy	-2106.12464153
CPCM Dielectric	-0.03284187	Eh
Nuclear Repulsion	3122.26470971	Eh
Dispersion correction	-0.028914471	Eh

Report data

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