benzofenap_CONF148_octanol

Title:	benzofenap_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377386
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_CONF148_octanol
Cl	0.022723	1.260152	-2.436278
Cl	-4.260627	0.208937	0.673094
O	1.770092	-0.746210	-0.431293
O	1.389197	3.479913	0.538100
O	1.104636	-1.125585	2.769537
N	3.840254	0.083567	-1.118614
N	4.514384	1.243176	-1.213949
C	2.465395	1.620866	-0.365516
C	2.619077	0.261690	-0.610953
C	3.709676	2.178685	-0.768751
C	1.314554	2.329166	0.142591
C	-0.020353	1.649630	0.231599
C	4.138840	3.600463	-0.755379
C	2.050670	-1.634478	0.663498
C	4.466611	-1.156965	-1.507206
C	-0.716640	1.169636	-0.870389
C	-2.022637	0.675123	-0.794784
C	-0.653932	1.633976	1.468839
C	0.901810	-1.574206	1.660548
C	-0.417944	-2.101036	1.260369
C	-2.613151	0.703246	0.467960
C	-1.942346	1.156204	1.593472
C	-2.727693	0.179072	-2.017295
C	-1.438703	-2.159478	2.215053
C	-0.683796	-2.560804	-0.028510
C	-2.951157	-3.124327	0.596899
C	-2.677875	-2.669373	1.888922
C	-1.936637	-3.057867	-0.352639
C	-4.308545	-3.646510	0.248026
H	5.119117	3.697930	-1.220004
H	3.439459	4.236073	-1.299120
H	4.205419	3.989985	0.260750
H	2.173200	-2.645482	0.269719
H	2.969680	-1.350611	1.179040
H	4.976440	-1.624968	-0.665508
H	3.723089	-1.843593	-1.905137
H	5.193147	-0.942974	-2.285985
H	-0.137293	2.007129	2.343254
H	-2.430274	1.153841	2.558197
H	-2.095151	-0.498686	-2.589021
H	-3.641538	-0.354472	-1.773090
H	-2.996979	1.005298	-2.678372
H	-1.254982	-1.812611	3.223535
H	0.072186	-2.540285	-0.801872
H	-3.451588	-2.715495	2.646044
H	-2.124039	-3.404116	-1.361672
H	-4.661559	-4.365989	0.987995
H	-5.037461	-2.833557	0.221863
H	-4.318212	-4.130881	-0.727406

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	1.734030
Cl2	C21	1.732224
O3	C9	1.330006
O3	C14	1.437467
O4	C11	1.219105
O5	C19	1.213365
N6	C9	1.334436
N6	C15	1.442999
N6	N7	1.344706
N7	C10	1.311843
C8	C9	1.389682
C8	C11	1.443709
C8	C10	1.421969
C10	C13	1.485198
C11	C12	1.500556
C12	C18	1.390119
C12	C16	1.389096
C13	H32	1.090265
C13	H30	1.089183
C13	H31	1.090316
C14	H34	1.091304
C14	H33	1.091881
C14	C19	1.522373
C15	H37	1.086344
C15	H35	1.089682
C15	H36	1.087489
C16	C17	1.398530
C17	C21	1.394281
C17	C23	1.495896
C18	H38	1.082017
C18	C22	1.379786
C19	C20	1.476294
C20	C24	1.398852
C20	C25	1.394013
C21	C22	1.386336
C22	H39	1.081098
C23	H40	1.089190
C23	H42	1.091873
C23	H41	1.086010
C24	H43	1.082177
C24	C27	1.379094
C25	C28	1.386269
C25	H44	1.081674
C26	C27	1.396778
C26	C29	1.495623
C26	C28	1.391147
C27	H45	1.083509
C28	H46	1.083123
C29	H48	1.092198
C29	H49	1.089117
C29	H47	1.090790

Solvation input


CPCM Dielectric	-0.03716188Eh
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	-2106.08972278	Eh
Nuclear Repulsion	3283.12531448	Eh
Electronic Energy	-5389.21503726	Eh
One Electron Energy	-9417.62805568	Eh
Two Electron Energy	4028.41301843	Eh
Potential Energy	-4205.81190250	Eh
Kinetic Energy	2099.72217972	Eh
Virial Ratio	2.00303256
Dispersion correction	-0.035279495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.78613	-6.49149	-0.70537
y	-16.09708	12.53161	-3.56547
z	-0.98327	-0.09447	-1.07775
μ [Debye]			9.63595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08972278	Eh
Final Single Point Energy	-2106.12500227
CPCM Dielectric	-0.03716188	Eh
Nuclear Repulsion	3283.12531448	Eh
Dispersion correction	-0.035279495	Eh

Report data

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