benzofenap_CONF294_octanol

Title:	benzofenap_CONF294_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377346
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_CONF294_octanol
Cl	0.820996	2.847919	-1.976267
Cl	-4.386628	1.426140	-1.913305
O	1.278326	-0.451495	-1.265803
O	0.861346	2.558991	1.997707
O	1.992823	-2.442191	0.406569
N	3.442987	0.074815	-0.746192
N	4.196298	0.860484	0.045147
C	2.011555	1.220432	0.464748
C	2.141507	0.245686	-0.527975
C	3.360949	1.539820	0.791134
C	0.844565	1.918959	0.960178
C	-0.438049	1.851492	0.186999
C	3.865931	2.519828	1.787222
C	0.259388	-1.194496	-0.623556
C	4.056381	-0.814700	-1.703568
C	-0.556889	2.180387	-1.161649
C	-1.758600	2.055043	-1.863935
C	-1.576149	1.450576	0.878135
C	0.800040	-2.251410	0.315521
C	-0.179082	-3.018142	1.117086
C	-2.856172	1.606886	-1.125273
C	-2.785872	1.316575	0.226193
C	-1.904555	2.392102	-3.314384
C	-1.556413	-2.822692	1.008667
C	0.292262	-3.968745	2.025263
C	-1.965895	-4.493258	2.709247
C	-2.432706	-3.553097	1.793585
C	-0.587629	-4.691379	2.807012
C	-2.911725	-5.250738	3.587014
H	4.952325	2.577347	1.732315
H	3.464505	3.518414	1.610766
H	3.592502	2.237472	2.803783
H	-0.429474	-0.544244	-0.083492
H	-0.312687	-1.669763	-1.423268
H	5.132778	-0.710674	-1.608008
H	3.782457	-1.849316	-1.508689
H	3.768343	-0.552791	-2.720349
H	-1.507713	1.207283	1.930389
H	-3.663238	0.986290	0.764946
H	-2.508835	3.291332	-3.446910
H	-0.948541	2.564381	-3.798578
H	-2.401909	1.585858	-3.852829
H	-1.970196	-2.103772	0.313018
H	1.355860	-4.141583	2.124981
H	-3.498296	-3.386689	1.692931
H	-0.200181	-5.421604	3.507323
H	-2.559886	-6.265140	3.774714
H	-3.010604	-4.760410	4.558293
H	-3.908184	-5.310131	3.150564

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	1.734292
Cl2	C21	1.730884
O3	C14	1.415191
O3	C9	1.332491
O4	C11	1.219176
O5	C19	1.211370
N6	C9	1.330664
N6	N7	1.345723
N6	C15	1.443627
N7	C10	1.309886
C8	C11	1.447500
C8	C9	1.397325
C8	C10	1.424570
C10	C13	1.485804
C11	C12	1.499152
C12	C18	1.390566
C12	C16	1.393250
C13	H32	1.089901
C13	H30	1.089300
C13	H31	1.090621
C14	H34	1.092102
C14	C19	1.513683
C14	H33	1.090425
C15	H36	1.087861
C15	H35	1.085626
C15	H37	1.088763
C16	C17	1.397507
C17	C21	1.396829
C17	C23	1.496233
C18	H38	1.082180
C18	C22	1.380730
C19	C20	1.479549
C20	C25	1.396638
C20	C24	1.395348
C21	C22	1.384082
C22	H39	1.081256
C23	H42	1.089639
C23	H41	1.085397
C23	H40	1.091482
C24	H43	1.082585
C24	C27	1.384730
C25	H44	1.082154
C25	C28	1.381137
C26	C29	1.496277
C26	C28	1.395861
C26	C27	1.392929
C27	H45	1.083192
C28	H46	1.083411
C29	H47	1.089969
C29	H48	1.092512
C29	H49	1.089471

Solvation input


CPCM Dielectric	-0.03603438Eh
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	-2106.09358599	Eh
Nuclear Repulsion	3135.28918046	Eh
Electronic Energy	-5241.38276645	Eh
One Electron Energy	-9121.44521942	Eh
Two Electron Energy	3880.06245298	Eh
Potential Energy	-4205.80156229	Eh
Kinetic Energy	2099.70797630	Eh
Virial Ratio	2.00304119
Dispersion correction	-0.029003505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.09954	-6.80453	-2.70499
y	-23.29212	20.96659	-2.32553
z	14.00740	-14.80916	-0.80176
μ [Debye]			9.29334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09358599	Eh
Final Single Point Energy	-2106.1225895
CPCM Dielectric	-0.03603438	Eh
Nuclear Repulsion	3135.28918046	Eh
Dispersion correction	-0.029003505	Eh

Report data

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