benzofenap_CONF14_water

Title:	benzofenap_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377303
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_CONF14_water
Cl	-0.769192	0.221248	-1.171999
Cl	-3.740685	4.573597	0.024775
O	3.199716	-1.258806	0.896600
O	0.820994	0.346820	2.351502
O	1.810237	-2.163453	-1.207340
N	3.864119	0.320147	-0.601194
N	3.533340	1.515388	-1.128628
C	1.976577	0.884086	0.374639
C	2.973858	-0.094027	0.296317
C	2.396383	1.860119	-0.576818
C	0.859380	0.945845	1.286371
C	-0.295594	1.829735	0.932027
C	1.759641	3.151480	-0.950686
C	2.120087	-2.140772	1.142766
C	5.034397	-0.398274	-1.049128
C	-1.103882	1.595835	-0.171689
C	-2.194010	2.403475	-0.505772
C	-0.603783	2.895368	1.767480
C	1.377185	-2.505595	-0.126057
C	0.128067	-3.279814	0.011790
C	-2.433082	3.482444	0.344991
C	-1.662060	3.730453	1.470816
C	-3.027153	2.098668	-1.709725
C	-0.323917	-3.749230	1.245869
C	-0.636052	-3.542673	-1.126877
C	-2.284217	-4.706886	0.204212
C	-1.510966	-4.455076	1.335934
C	-1.823297	-4.242260	-1.028253
C	-3.588433	-5.432125	0.312230
H	0.840034	3.001578	-1.517369
H	1.510570	3.753157	-0.077508
H	2.439960	3.728281	-1.575243
H	2.567006	-3.045185	1.561390
H	1.444257	-1.735541	1.894969
H	4.764109	-1.394137	-1.394718
H	5.468403	0.153071	-1.876638
H	5.775526	-0.482268	-0.256664
H	0.003758	3.089790	2.641281
H	-1.887200	4.570120	2.113274
H	-3.461231	1.100864	-1.641801
H	-3.843282	2.803485	-1.833137
H	-2.423973	2.128723	-2.617717
H	0.241906	-3.576139	2.151965
H	-0.307035	-3.192342	-2.096204
H	-1.842588	-4.814587	2.302107
H	-2.404909	-4.432485	-1.921806
H	-3.842522	-5.941451	-0.616335
H	-3.573157	-6.167290	1.115964
H	-4.397912	-4.732295	0.530446

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	1.732665
Cl2	C21	1.732910
O3	C9	1.329685
O3	C14	1.415648
O4	C11	1.222624
O5	C19	1.213989
N6	N7	1.347666
N6	C9	1.330275
N6	C15	1.444411
N7	C10	1.309964
C8	C10	1.426236
C8	C11	1.443329
C8	C9	1.399074
C10	C13	1.487559
C11	C12	1.496926
C12	C16	1.387886
C12	C18	1.388717
C13	H32	1.088855
C13	H30	1.090540
C13	H31	1.089262
C14	H33	1.092220
C14	H34	1.089389
C14	C19	1.514896
C15	H36	1.084949
C15	H35	1.088224
C15	H37	1.088268
C16	C17	1.397238
C17	C23	1.495506
C17	C21	1.394678
C18	C22	1.380336
C18	H38	1.081866
C19	C20	1.476046
C20	C25	1.396258
C20	C24	1.395561
C21	C22	1.386891
C22	H39	1.080963
C23	H42	1.090495
C23	H41	1.085387
C23	H40	1.090252
C24	C27	1.383985
C24	H43	1.082186
C25	C28	1.381557
C25	H44	1.081933
C26	C29	1.496201
C26	C28	1.395455
C26	C27	1.393600
C27	H45	1.082918
C28	H46	1.083003
C29	H49	1.092079
C29	H48	1.089353
C29	H47	1.089131

Solvation input


CPCM Dielectric	-0.03954335Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.08592673	Eh
Nuclear Repulsion	3141.06534163	Eh
Electronic Energy	-5247.15126836	Eh
One Electron Energy	-9134.74851332	Eh
Two Electron Energy	3887.59724496	Eh
Potential Energy	-4205.80525621	Eh
Kinetic Energy	2099.71932948	Eh
Virial Ratio	2.00303212
Dispersion correction	-0.029312680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.44402	-4.50659	-1.06257
y	-21.28009	19.92392	-1.35617
z	-1.60066	2.11943	0.51877
μ [Debye]			4.57339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08592673	Eh
Final Single Point Energy	-2106.11523941
CPCM Dielectric	-0.03954335	Eh
Nuclear Repulsion	3141.06534163	Eh
Dispersion correction	-0.029312680	Eh

Report data

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