benzofenap_CONF230_octanol

Title:	benzofenap_CONF230_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377363
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_CONF230_octanol
Cl	0.575665	2.773363	-2.068881
Cl	-4.269188	0.383472	-1.862067
O	1.752926	-0.442127	-1.378202
O	0.767434	2.546164	1.848042
O	2.035140	-1.912171	0.902052
N	3.765018	0.307379	-0.649164
N	4.364425	1.187799	0.173458
C	2.124051	1.340808	0.381716
C	2.437113	0.354858	-0.560840
C	3.402455	1.804647	0.811148
C	0.858775	1.861086	0.842574
C	-0.402830	1.531848	0.106803
C	3.724935	2.859770	1.806766
C	0.693373	-1.274999	-0.945079
C	4.542986	-0.591231	-1.466852
C	-0.638612	1.867750	-1.223874
C	-1.825090	1.536274	-1.882669
C	-1.405100	0.893772	0.826127
C	0.929572	-1.915535	0.407184
C	-0.241540	-2.505429	1.089328
C	-2.776610	0.852220	-1.120895
C	-2.591795	0.540434	0.214477
C	-2.103326	1.878220	-3.312402
C	-1.434259	-2.775461	0.420367
C	-0.166943	-2.759463	2.460486
C	-2.466645	-3.505478	2.481126
C	-2.526095	-3.278018	1.108624
C	-1.266899	-3.239523	3.143941
C	-3.649873	-4.029135	3.233234
H	4.801181	3.025692	1.829304
H	3.240893	3.806592	1.566101
H	3.404574	2.579940	2.810194
H	-0.253681	-0.739346	-0.962849
H	0.619446	-2.068407	-1.694394
H	5.589319	-0.437171	-1.222399
H	4.281331	-1.627427	-1.257913
H	4.396171	-0.391267	-2.526904
H	-1.245532	0.643054	1.866663
H	-3.359761	0.022111	0.771620
H	-2.929385	2.587064	-3.389469
H	-1.244829	2.319015	-3.809235
H	-2.386418	0.988880	-3.875983
H	-1.531134	-2.602844	-0.643994
H	0.747520	-2.552421	3.001430
H	-3.442877	-3.484206	0.569976
H	-1.197604	-3.405204	4.212381
H	-3.830582	-3.450803	4.140137
H	-4.555739	-4.002798	2.629254
H	-3.488344	-5.063505	3.542984

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	1.734543
Cl2	C21	1.731141
O3	C14	1.415600
O3	C9	1.330931
O4	C11	1.220099
O5	C19	1.211275
N6	C9	1.331686
N6	N7	1.345784
N6	C15	1.442688
N7	C10	1.308639
C8	C11	1.443608
C8	C9	1.399470
C8	C10	1.426140
C10	C13	1.486113
C11	C12	1.497132
C12	C16	1.392525
C12	C18	1.388925
C13	H32	1.089864
C13	H30	1.089194
C13	H31	1.090270
C14	H33	1.088187
C14	C19	1.514824
C14	H34	1.093816
C15	H37	1.088692
C15	H35	1.085497
C15	H36	1.088954
C16	C17	1.397003
C17	C23	1.496155
C17	C21	1.397720
C18	H38	1.082144
C18	C22	1.381017
C19	C20	1.478106
C20	C25	1.396486
C20	C24	1.393917
C21	C22	1.383685
C22	H39	1.081128
C23	H41	1.085431
C23	H40	1.091225
C23	H42	1.090271
C24	H43	1.082611
C24	C27	1.385051
C25	H44	1.082464
C25	C28	1.381112
C26	C27	1.392492
C26	C28	1.396226
C26	C29	1.496633
C27	H45	1.083118
C28	H46	1.083428
C29	H48	1.089072
C29	H49	1.091768
C29	H47	1.090686

Solvation input


CPCM Dielectric	-0.03698635Eh
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	-2106.09082998	Eh
Nuclear Repulsion	3206.08935509	Eh
Electronic Energy	-5312.18018508	Eh
One Electron Energy	-9263.11728587	Eh
Two Electron Energy	3950.93710079	Eh
Potential Energy	-4205.80155178	Eh
Kinetic Energy	2099.71072180	Eh
Virial Ratio	2.00303857
Dispersion correction	-0.031762671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.98274	-5.42138	-2.43863
y	-17.94249	15.25383	-2.68866
z	12.77662	-14.08452	-1.30791
μ [Debye]			9.80700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09082998	Eh
Final Single Point Energy	-2106.12259266
CPCM Dielectric	-0.03698635	Eh
Nuclear Repulsion	3206.08935509	Eh
Dispersion correction	-0.031762671	Eh

Report data

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