benzofenap_CONF156_water

Title:	benzofenap_CONF156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377300
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_CONF156_water
Cl	-1.453543	-0.175189	-1.933631
Cl	-3.561643	2.682350	2.129250
O	2.130678	0.338669	1.578021
O	0.958733	1.551102	-2.613695
O	2.115534	-2.004941	0.222978
N	4.087809	0.588397	0.467348
N	4.637574	0.964447	-0.704181
C	2.388989	1.117501	-0.823163
C	2.757757	0.655439	0.447108
C	3.639830	1.267085	-1.494131
C	1.101963	1.419223	-1.408107
C	-0.068922	1.656505	-0.512246
C	3.900888	1.728930	-2.881895
C	0.967693	-0.467489	1.611600
C	4.906557	0.097641	1.551183
C	-1.298703	1.031914	-0.705747
C	-2.418489	1.300262	0.086559
C	0.048154	2.593783	0.506593
C	1.052960	-1.683043	0.714057
C	-0.192062	-2.433826	0.467269
C	-2.243131	2.255841	1.089548
C	-1.035719	2.900905	1.304748
C	-3.712489	0.590936	-0.157313
C	-1.364004	-2.182680	1.180330
C	-0.206808	-3.410669	-0.530287
C	-2.544562	-3.853461	-0.107816
C	-2.519885	-2.890621	0.898846
C	-1.367008	-4.103065	-0.814748
C	-3.804869	-4.584729	-0.446023
H	4.972483	1.840295	-3.038926
H	3.524678	1.018857	-3.618775
H	3.426138	2.688834	-3.086472
H	0.878162	-0.808323	2.646254
H	0.077252	0.120683	1.397885
H	4.635668	-0.925195	1.805406
H	5.940057	0.113885	1.221418
H	4.811283	0.724942	2.434572
H	0.991520	3.097996	0.670858
H	-0.940691	3.638153	2.089311
H	-4.479498	0.878461	0.554377
H	-4.091616	0.807009	-1.156413
H	-3.585860	-0.489464	-0.086507
H	-1.392574	-1.443495	1.970657
H	0.688926	-3.621200	-1.099538
H	-3.417985	-2.688215	1.469201
H	-1.362799	-4.850164	-1.599262
H	-4.513664	-4.568411	0.380148
H	-4.294987	-4.125146	-1.306425
H	-3.605658	-5.623134	-0.708717

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	1.728807
Cl2	C21	1.732445
O3	C14	1.415469
O3	C9	1.331366
O4	C11	1.221208
O5	C19	1.214018
N6	C9	1.331894
N6	C15	1.444260
N6	N7	1.347641
N7	C10	1.308092
C8	C10	1.427297
C8	C11	1.445556
C8	C9	1.401099
C10	C13	1.485712
C11	C12	1.493265
C12	C18	1.389327
C12	C16	1.392809
C13	H31	1.090289
C13	H30	1.088750
C13	H32	1.090255
C14	H34	1.088350
C14	H33	1.093020
C14	C19	1.513415
C15	H37	1.087640
C15	H35	1.088211
C15	H36	1.084957
C16	C17	1.397741
C17	C21	1.396377
C17	C23	1.495678
C18	H38	1.082198
C18	C22	1.380636
C19	C20	1.474673
C20	C24	1.394625
C20	C25	1.396266
C21	C22	1.385735
C22	H39	1.080789
C23	H42	1.090097
C23	H41	1.090241
C23	H40	1.085116
C24	H43	1.082510
C24	C27	1.384368
C25	C28	1.380722
C25	H44	1.081993
C26	C27	1.393211
C26	C28	1.395954
C26	C29	1.495831
C27	H45	1.082985
C28	H46	1.083345
C29	H48	1.091661
C29	H49	1.089485
C29	H47	1.088676

Solvation input


CPCM Dielectric	-0.04685220Eh
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	-2106.08298198	Eh
Nuclear Repulsion	3225.08566599	Eh
Electronic Energy	-5331.16864797	Eh
One Electron Energy	-9301.35438536	Eh
Two Electron Energy	3970.18573739	Eh
Potential Energy	-4205.80120990	Eh
Kinetic Energy	2099.71822792	Eh
Virial Ratio	2.00303124
Dispersion correction	-0.032565691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.15861	-7.34226	-2.18365
y	-17.08471	16.15427	-0.93045
z	0.93137	2.15183	3.08319
μ [Debye]			9.89022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08298198	Eh
Final Single Point Energy	-2106.11554767
CPCM Dielectric	-0.0468522	Eh
Nuclear Repulsion	3225.08566599	Eh
Dispersion correction	-0.032565691	Eh

Report data

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