benzofenap_CONF20_water

Title:	benzofenap_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377291
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_CONF20_water
Cl	-0.835108	0.195080	-1.145177
Cl	-3.645304	4.682855	-0.056559
O	3.164363	-1.287499	0.885970
O	0.769739	0.310017	2.331673
O	1.747497	-2.167703	-1.212335
N	3.843722	0.300299	-0.592323
N	3.524951	1.503534	-1.108754
C	1.949547	0.862880	0.371709
C	2.943245	-0.119179	0.292307
C	2.384830	1.848533	-0.563844
C	0.826046	0.923503	1.275892
C	-0.308586	1.832671	0.920190
C	1.762724	3.150003	-0.928146
C	2.088228	-2.172306	1.133509
C	5.019750	-0.414841	-1.030227
C	-1.123098	1.604547	-0.179458
C	-2.179170	2.446425	-0.536190
C	-0.579032	2.924661	1.733809
C	1.338390	-2.536820	-0.130711
C	0.114608	-3.349832	0.013728
C	-2.380788	3.550336	0.292196
C	-1.605635	3.791597	1.416753
C	-3.016695	2.149789	-1.738931
C	-0.322754	-3.819236	1.254108
C	-0.634350	-3.659958	-1.122402
C	-2.226075	-4.890551	0.217875
C	-1.474886	-4.578044	1.350278
C	-1.786879	-4.416562	-1.017992
C	-3.457674	-5.732177	0.331555
H	0.838799	3.016223	-1.491624
H	1.525706	3.750326	-0.050560
H	2.448664	3.721473	-1.551615
H	2.540878	-3.076623	1.546355
H	1.415023	-1.771992	1.890705
H	5.443207	0.121531	-1.873002
H	5.766107	-0.473137	-0.240130
H	4.758012	-1.420914	-1.351475
H	0.034924	3.115085	2.604082
H	-1.801956	4.651668	2.041473
H	-3.527147	1.192086	-1.631494
H	-3.774437	2.908122	-1.908756
H	-2.401576	2.090460	-2.637103
H	0.226582	-3.601666	2.160633
H	-0.319520	-3.305441	-2.095004
H	-1.798565	-4.931225	2.321624
H	-2.357838	-4.643086	-1.909917
H	-4.068389	-5.431196	1.182776
H	-4.069920	-5.674105	-0.566863
H	-3.193620	-6.780676	0.483821

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	1.732671
Cl2	C21	1.732983
O3	C9	1.329022
O3	C14	1.415000
O4	C11	1.222378
O5	C19	1.213889
N6	N7	1.347624
N6	C9	1.330185
N6	C15	1.444378
N7	C10	1.309896
C8	C10	1.426970
C8	C11	1.443425
C8	C9	1.399350
C10	C13	1.487802
C11	C12	1.496830
C12	C16	1.387334
C12	C18	1.388366
C13	H32	1.088947
C13	H30	1.090432
C13	H31	1.089368
C14	H33	1.092302
C14	H34	1.089404
C14	C19	1.514391
C15	H35	1.085026
C15	H37	1.088067
C15	H36	1.088439
C16	C17	1.396891
C17	C23	1.495335
C17	C21	1.394809
C18	C22	1.380585
C18	H38	1.081933
C19	C20	1.476311
C20	C25	1.395675
C20	C24	1.396484
C21	C22	1.386974
C22	H39	1.080990
C23	H42	1.090231
C23	H41	1.085395
C23	H40	1.090550
C24	C27	1.382912
C24	H43	1.082079
C25	C28	1.382633
C25	H44	1.082014
C26	C29	1.496026
C26	C28	1.394606
C26	C27	1.394375
C27	H45	1.083060
C28	H46	1.082976
C29	H47	1.090018
C29	H49	1.091906
C29	H48	1.088748

Solvation input


CPCM Dielectric	-0.03968964Eh
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	-2106.08598790	Eh
Nuclear Repulsion	3132.15716013	Eh
Electronic Energy	-5238.24314803	Eh
One Electron Energy	-9116.98344961	Eh
Two Electron Energy	3878.74030158	Eh
Potential Energy	-4205.80486701	Eh
Kinetic Energy	2099.71887911	Eh
Virial Ratio	2.00303236
Dispersion correction	-0.029151449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.93313	-4.86713	-0.93401
y	-22.24765	20.77475	-1.47290
z	-1.35958	1.89976	0.54018
μ [Debye]			4.64085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.0859879	Eh
Final Single Point Energy	-2106.11513935
CPCM Dielectric	-0.03968964	Eh
Nuclear Repulsion	3132.15716013	Eh
Dispersion correction	-0.029151449	Eh

Report data

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