benzofenap_CONF69_octanol

Title:	benzofenap_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377326
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_CONF69_octanol
Cl	-0.931048	1.500587	-3.023643
Cl	-3.821651	3.708539	0.980030
O	3.394598	-1.511578	-0.007323
O	0.406196	-0.821454	-1.361232
O	1.572386	-1.424690	1.941670
N	4.164015	0.595515	0.161939
N	3.832294	1.896218	0.030114
C	2.044803	0.596456	-0.426086
C	3.144163	-0.216852	-0.114011
C	2.567106	1.919353	-0.298538
C	0.701208	0.222393	-0.805744
C	-0.396102	1.166006	-0.415335
C	1.890943	3.221496	-0.550875
C	2.381888	-2.494539	-0.006144
C	5.494827	0.209197	0.564859
C	-1.260479	1.746070	-1.337984
C	-2.334093	2.553511	-0.958102
C	-0.605893	1.392600	0.936868
C	1.360766	-2.260972	1.089984
C	0.118091	-3.059320	1.062049
C	-2.507377	2.730516	0.417343
C	-1.668629	2.167218	1.361859
C	-3.266768	3.206316	-1.928608
C	-0.946095	-2.679294	1.879918
C	-0.033140	-4.174636	0.237586
C	-2.294357	-4.497868	1.030816
C	-2.135166	-3.384209	1.855064
C	-1.219769	-4.886470	0.232087
C	-3.593955	-5.238125	0.977481
H	1.147738	3.453750	0.212453
H	2.629333	4.022548	-0.550151
H	1.384823	3.234484	-1.516488
H	1.910068	-2.571797	-0.984823
H	2.899107	-3.438140	0.186508
H	5.460941	-0.464436	1.419312
H	6.032875	-0.273103	-0.250301
H	6.027614	1.110309	0.852643
H	0.062719	0.956422	1.667622
H	-1.836170	2.332192	2.417192
H	-4.293326	2.878454	-1.759857
H	-3.251149	4.291032	-1.814857
H	-3.017814	2.981554	-2.960891
H	-0.853540	-1.817845	2.528490
H	0.773148	-4.508031	-0.403414
H	-2.955568	-3.064218	2.486074
H	-1.314712	-5.755134	-0.408140
H	-3.441314	-6.310371	0.854254
H	-4.186096	-5.078765	1.877911
H	-4.193904	-4.900014	0.129297

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	1.735002
Cl2	C21	1.732184
O3	C14	1.411310
O3	C9	1.323033
O4	C11	1.218694
O5	C19	1.212237
N6	C15	1.443138
N6	N7	1.348794
N6	C9	1.332737
N7	C10	1.307382
C8	C10	1.427979
C8	C11	1.445445
C8	C9	1.402659
C10	C13	1.488774
C11	C12	1.498971
C12	C18	1.387015
C12	C16	1.391008
C13	H31	1.089452
C13	H32	1.090291
C13	H30	1.090397
C14	H34	1.093167
C14	C19	1.516160
C14	H33	1.089218
C15	H37	1.085672
C15	H35	1.088586
C15	H36	1.089309
C16	C17	1.396037
C17	C21	1.397572
C17	C23	1.495968
C18	C22	1.382049
C18	H38	1.082264
C19	C20	1.477288
C20	C25	1.395185
C20	C24	1.394927
C21	C22	1.383081
C22	H39	1.081210
C23	H41	1.090776
C23	H40	1.090776
C23	H42	1.085405
C24	C27	1.382539
C24	H43	1.082269
C25	H44	1.082651
C25	C28	1.383772
C26	C27	1.394619
C26	C29	1.496589
C26	C28	1.394173
C27	H45	1.083341
C28	H46	1.083274
C29	H49	1.092554
C29	H47	1.090044
C29	H48	1.089404

Solvation input


CPCM Dielectric	-0.03260748Eh
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	-2106.09377818	Eh
Nuclear Repulsion	3114.45453952	Eh
Electronic Energy	-5220.54831770	Eh
One Electron Energy	-9081.55593320	Eh
Two Electron Energy	3861.00761550	Eh
Potential Energy	-4205.80247226	Eh
Kinetic Energy	2099.70869408	Eh
Virial Ratio	2.00304094
Dispersion correction	-0.028820539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.63527	-5.92768	-0.29242
y	-19.34938	17.65588	-1.69351
z	6.44687	-6.14579	0.30108
μ [Debye]			4.43478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09377818	Eh
Final Single Point Energy	-2106.12259872
CPCM Dielectric	-0.03260748	Eh
Nuclear Repulsion	3114.45453952	Eh
Dispersion correction	-0.028820539	Eh

Report data

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