benzofenap_CONF278_octanol

Title:	benzofenap_CONF278_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377353
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_CONF278_octanol
Cl	0.792963	2.842654	-1.939613
Cl	-4.396647	1.352309	-1.976599
O	1.352053	-0.471465	-1.308464
O	0.779494	2.411526	2.049878
O	2.034298	-2.417468	0.425620
N	3.484450	0.115849	-0.734890
N	4.197457	0.906141	0.089328
C	1.994288	1.180897	0.478814
C	2.174228	0.239231	-0.537829
C	3.326562	1.536475	0.837471
C	0.797904	1.818992	0.984426
C	-0.469242	1.758094	0.187050
C	3.781418	2.509556	1.863858
C	0.322404	-1.233753	-0.708287
C	4.143227	-0.744568	-1.688603
C	-0.577182	2.140951	-1.145376
C	-1.768782	2.044498	-1.872881
C	-1.615107	1.312544	0.839907
C	0.843041	-2.239126	0.296512
C	-0.152619	-2.973013	1.107334
C	-2.870141	1.542153	-1.179401
C	-2.808956	1.189015	0.160515
C	-1.823993	2.479239	-3.303287
C	-1.526663	-2.814579	0.930828
C	0.299046	-3.851529	2.095892
C	-1.976233	-4.379530	2.718515
C	-2.422031	-3.511691	1.726071
C	-0.598852	-4.538126	2.887720
C	-2.937336	-5.117989	3.595783
H	3.504127	2.193891	2.869331
H	4.865723	2.607035	1.826244
H	3.346820	3.496983	1.704040
H	-0.424891	-0.593446	-0.240552
H	-0.175614	-1.759716	-1.526035
H	3.897672	-1.789339	-1.507171
H	3.866077	-0.482580	-2.708378
H	5.213908	-0.608076	-1.571635
H	-1.562105	1.021946	1.880908
H	-3.687476	0.817672	0.669651
H	-1.062162	1.973704	-3.896945
H	-2.786555	2.269665	-3.759942
H	-1.645097	3.551786	-3.392302
H	-1.924719	-2.152417	0.172740
H	1.360537	-3.991312	2.253018
H	-3.485194	-3.374339	1.571980
H	-0.228145	-5.208102	3.654327
H	-3.968985	-4.970284	3.279608
H	-2.733054	-6.189656	3.592420
H	-2.855209	-4.782756	4.631616

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	1.732194
Cl2	C21	1.732566
O3	C14	1.414734
O3	C9	1.332268
O4	C11	1.219272
O5	C19	1.211432
N6	C9	1.330691
N6	N7	1.346208
N6	C15	1.443563
N7	C10	1.309770
C8	C11	1.447116
C8	C9	1.397382
C8	C10	1.424789
C10	C13	1.485682
C11	C12	1.498391
C12	C18	1.392029
C12	C16	1.390536
C13	H30	1.089730
C13	H31	1.089327
C13	H32	1.090610
C14	C19	1.513757
C14	H34	1.092415
C14	H33	1.089596
C15	H35	1.088467
C15	H37	1.085665
C15	H36	1.088757
C16	C17	1.399456
C17	C21	1.395083
C17	C23	1.496031
C18	H38	1.082100
C18	C22	1.379169
C19	C20	1.478973
C20	C25	1.397512
C20	C24	1.394365
C21	C22	1.387020
C22	H39	1.081163
C23	H42	1.091002
C23	H40	1.090129
C23	H41	1.085809
C24	H43	1.082407
C24	C27	1.385662
C25	H44	1.082123
C25	C28	1.380083
C26	C28	1.396768
C26	C29	1.496208
C26	C27	1.391699
C27	H45	1.083017
C28	H46	1.083503
C29	H49	1.091822
C29	H47	1.089074
C29	H48	1.090969

Solvation input


CPCM Dielectric	-0.03597875Eh
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	-2106.09344216	Eh
Nuclear Repulsion	3142.80531136	Eh
Electronic Energy	-5248.89875352	Eh
One Electron Energy	-9136.48828844	Eh
Two Electron Energy	3887.58953492	Eh
Potential Energy	-4205.80650888	Eh
Kinetic Energy	2099.71306672	Eh
Virial Ratio	2.00303869
Dispersion correction	-0.029236972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.50221	-7.08024	-2.57803
y	-22.39058	20.11718	-2.27339
z	14.04410	-14.96214	-0.91804
μ [Debye]			9.04300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09344216	Eh
Final Single Point Energy	-2106.12267913
CPCM Dielectric	-0.03597875	Eh
Nuclear Repulsion	3142.80531136	Eh
Dispersion correction	-0.029236972	Eh

Report data

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