benzofenap_CONF74_octanol

Title:	benzofenap_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377321
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_CONF74_octanol
Cl	-0.705321	1.974798	-3.086193
Cl	-3.811108	3.934462	0.887352
O	3.211060	-1.575460	-0.264659
O	0.299226	-0.658137	-1.569138
O	1.548546	-1.587518	1.825945
N	4.034420	0.466202	0.207624
N	3.747488	1.782560	0.225514
C	1.937352	0.610534	-0.437833
C	3.000038	-0.270856	-0.194581
C	2.495136	1.890631	-0.134030
C	0.604474	0.323758	-0.914781
C	-0.470912	1.285807	-0.507782
C	1.879060	3.241570	-0.246636
C	2.170344	-2.528334	-0.254054
C	5.339892	-0.011148	0.594265
C	-1.188606	2.047338	-1.422033
C	-2.227312	2.897459	-1.039138
C	-0.798038	1.360345	0.837948
C	1.282586	-2.400690	0.967130
C	0.116397	-3.302479	1.069835
C	-2.526051	2.918990	0.325766
C	-1.834935	2.169795	1.261333
C	-2.998675	3.750059	-1.996195
C	-0.690437	-3.236093	2.207329
C	-0.196843	-4.235273	0.080084
C	-2.095007	-5.011898	1.361311
C	-1.776927	-4.078447	2.348140
C	-1.286013	-5.075689	0.228185
C	-3.289038	-5.903600	1.498298
H	1.088079	3.400809	0.486262
H	2.642531	4.001636	-0.084287
H	1.450187	3.408320	-1.235249
H	1.590012	-2.486336	-1.175085
H	2.671961	-3.498172	-0.222903
H	5.258207	-0.797835	1.342267
H	5.895264	-0.389211	-0.263305
H	5.883993	0.823811	1.024791
H	-0.240260	0.777492	1.560085
H	-2.097036	2.219780	2.309184
H	-4.058692	3.493155	-1.976681
H	-2.916801	4.804702	-1.730500
H	-2.654616	3.642504	-3.020063
H	-0.463083	-2.523940	2.989969
H	0.400995	-4.322723	-0.817731
H	-2.387974	-4.014179	3.240374
H	-1.511220	-5.795119	-0.549734
H	-4.155741	-5.464992	0.998315
H	-3.115917	-6.878851	1.043512
H	-3.560390	-6.057017	2.542276

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	1.734432
Cl2	C21	1.731454
O3	C9	1.323417
O3	C14	1.411089
O4	C11	1.218802
O5	C19	1.212249
N6	C9	1.332280
N6	C15	1.442779
N6	N7	1.347386
N7	C10	1.307416
C8	C9	1.401899
C8	C10	1.429009
C8	C11	1.444397
C10	C13	1.489049
C11	C12	1.499214
C12	C18	1.386923
C12	C16	1.389557
C13	H31	1.089470
C13	H32	1.090456
C13	H30	1.090022
C14	H34	1.092326
C14	H33	1.089425
C14	C19	1.515156
C15	H37	1.085613
C15	H35	1.088603
C15	H36	1.089402
C16	C17	1.395788
C17	C21	1.397380
C17	C23	1.495956
C18	H38	1.082735
C18	C22	1.381890
C19	C20	1.477758
C20	C25	1.395647
C20	C24	1.396166
C21	C22	1.383553
C22	H39	1.081290
C23	H41	1.090674
C23	H40	1.090879
C23	H42	1.085472
C24	C27	1.381973
C24	H43	1.082302
C25	H44	1.082187
C25	C28	1.383663
C26	C29	1.496532
C26	C28	1.393741
C26	C27	1.395112
C27	H45	1.083324
C28	H46	1.083262
C29	H49	1.089522
C29	H47	1.092490
C29	H48	1.089915

Solvation input


CPCM Dielectric	-0.03209963Eh
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	-2106.09495525	Eh
Nuclear Repulsion	3075.23070084	Eh
Electronic Energy	-5181.32565609	Eh
One Electron Energy	-9002.97906391	Eh
Two Electron Energy	3821.65340782	Eh
Potential Energy	-4205.80801607	Eh
Kinetic Energy	2099.71306082	Eh
Virial Ratio	2.00303941
Dispersion correction	-0.027890365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.95901	-6.33095	-0.37194
y	-22.71007	20.75110	-1.95897
z	8.93510	-8.45244	0.48266
μ [Debye]			5.21464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09495525	Eh
Final Single Point Energy	-2106.12284561
CPCM Dielectric	-0.03209963	Eh
Nuclear Repulsion	3075.23070084	Eh
Dispersion correction	-0.027890365	Eh

Report data

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