benzofenap_CONF226_water

Title:	benzofenap_CONF226_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377282
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_CONF226_water
Cl	0.365844	2.652767	-2.187227
Cl	-4.259285	0.071274	-1.070597
O	1.837544	-0.464095	-1.413442
O	1.115663	2.887628	1.571788
O	1.857328	-1.671958	1.047552
N	3.884438	0.254184	-0.802551
N	4.553133	1.179847	-0.086415
C	2.329333	1.429823	0.211640
C	2.563997	0.354478	-0.659567
C	3.643564	1.881967	0.538341
C	1.114263	2.024298	0.704500
C	-0.216223	1.564740	0.199974
C	4.051989	2.993787	1.435291
C	0.722874	-1.223597	-0.986635
C	4.590879	-0.714063	-1.610215
C	-0.667964	1.798045	-1.090909
C	-1.920886	1.376993	-1.546421
C	-1.064326	0.932303	1.100465
C	0.822599	-1.764199	0.419958
C	-0.398077	-2.373264	0.986193
C	-2.710346	0.699379	-0.614706
C	-2.306179	0.488751	0.694375
C	-2.344926	1.640456	-2.955787
C	-0.472268	-2.577539	2.363790
C	-1.503982	-2.696186	0.197899
C	-2.738296	-3.396454	2.155415
C	-1.629500	-3.072579	2.937260
C	-2.652574	-3.204828	0.776586
C	-3.982008	-3.953845	2.774134
H	3.610802	3.942877	1.131028
H	3.749397	2.811386	2.466421
H	5.135604	3.102685	1.415779
H	-0.200984	-0.662514	-1.118533
H	0.670544	-2.069322	-1.677891
H	5.651661	-0.601827	-1.411545
H	4.291110	-1.726562	-1.347901
H	4.413252	-0.549974	-2.671650
H	-0.740488	0.755550	2.117663
H	-2.950258	-0.030538	1.390333
H	-1.663533	1.165812	-3.662763
H	-3.343659	1.267760	-3.160440
H	-2.341491	2.709414	-3.170175
H	0.367040	-2.324488	2.998193
H	-1.488288	-2.553901	-0.875021
H	-1.676456	-3.203732	4.011344
H	-3.500704	-3.447241	0.148354
H	-4.067854	-3.675127	3.823583
H	-4.875801	-3.611161	2.253321
H	-3.980122	-5.045061	2.726104

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	1.732403
Cl2	C21	1.732502
O3	C9	1.328956
O3	C14	1.414743
O4	C11	1.223736
O5	C19	1.213691
N6	C9	1.331941
N6	C15	1.445297
N6	N7	1.347908
N7	C10	1.307902
C8	C9	1.403722
C8	C11	1.439690
C8	C10	1.427715
C10	C13	1.485757
C11	C12	1.495304
C12	C16	1.387400
C12	C18	1.389295
C13	H31	1.089982
C13	H32	1.089248
C13	H30	1.089951
C14	H33	1.088910
C14	C19	1.510198
C14	H34	1.093537
C15	H37	1.088633
C15	H35	1.085046
C15	H36	1.088037
C16	C17	1.398066
C17	C23	1.495171
C17	C21	1.396603
C18	C22	1.379799
C18	H38	1.082037
C19	C20	1.477035
C20	C24	1.394635
C20	C25	1.395963
C21	C22	1.386149
C22	H39	1.081137
C23	H42	1.090250
C23	H41	1.085474
C23	H40	1.090595
C24	C27	1.383155
C24	H43	1.082100
C25	C28	1.383061
C25	H44	1.082427
C26	C28	1.394718
C26	C27	1.394850
C26	C29	1.496769
C27	H45	1.083080
C28	H46	1.082942
C29	H49	1.092274
C29	H47	1.089218
C29	H48	1.089745

Solvation input


CPCM Dielectric	-0.04554057Eh
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	-2106.08059410	Eh
Nuclear Repulsion	3233.06127394	Eh
Electronic Energy	-5339.14186804	Eh
One Electron Energy	-9317.03581127	Eh
Two Electron Energy	3977.89394323	Eh
Potential Energy	-4205.78480658	Eh
Kinetic Energy	2099.70421248	Eh
Virial Ratio	2.00303680
Dispersion correction	-0.033244920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.70161	-5.32840	-2.62679
y	-17.32812	14.17300	-3.15512
z	9.69176	-11.17736	-1.48560
μ [Debye]			11.09745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.0805941	Eh
Final Single Point Energy	-2106.11383902
CPCM Dielectric	-0.04554057	Eh
Nuclear Repulsion	3233.06127394	Eh
Dispersion correction	-0.033244920	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License