Isofenphos_CONF140_octanol

Title:	Isofenphos_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382915
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H24NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Isofenphos_CONF140_octanol
S	0.183310	0.024130	2.315344
P	1.125053	0.223948	0.648125
O	0.217375	0.416020	-0.697285
O	2.022475	1.549122	0.516531
O	-1.686449	-1.357398	-0.240078
O	-3.711404	-0.885985	-1.041517
N	2.094632	-1.035615	0.247648
C	2.881096	-1.133341	-0.988064
C	4.244213	-1.725549	-0.667988
C	2.161804	-1.944171	-2.057016
C	-0.803152	1.308692	-0.852608
C	-2.128261	0.863022	-0.920552
C	2.722970	2.118796	1.635802
C	-2.073178	-2.706998	0.112951
C	-0.499665	2.650478	-1.048286
C	-3.124337	1.803696	-1.193883
C	-2.587756	-0.545996	-0.746959
C	-1.508354	3.563143	-1.304384
C	-2.827689	3.140786	-1.376864
C	-2.838958	-2.700817	1.422005
C	-0.792031	-3.505942	0.208427
C	3.901201	1.291143	2.087345
H	3.029662	-0.117199	-1.360276
H	1.845168	-1.921185	0.669658
H	4.860611	-1.777494	-1.566356
H	4.148513	-2.739721	-0.273243
H	4.774758	-1.123758	0.070287
H	2.006384	-2.974230	-1.728285
H	1.190844	-1.516743	-2.304832
H	2.753849	-1.976849	-2.972896
H	3.053331	3.096570	1.286851
H	2.020547	2.277496	2.456895
H	-2.695712	-3.117666	-0.685452
H	0.530563	2.976599	-1.025916
H	-4.153608	1.478773	-1.259220
H	-1.256902	4.604439	-1.458274
H	-3.620132	3.846954	-1.584785
H	-3.777085	-2.150594	1.355679
H	-3.082570	-3.725929	1.704101
H	-2.237909	-2.265326	2.221752
H	-0.228608	-3.479961	-0.724626
H	-1.034653	-4.547958	0.418051
H	-0.153700	-3.144249	1.016332
H	4.600300	1.108183	1.270714
H	3.596992	0.333984	2.510781
H	4.435748	1.838964	2.864712

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.925208
P2	O3	1.634289
P2	O4	1.605855
P2	N7	1.639196
O3	C11	1.364721
O4	C13	1.438051
O5	C14	1.447622
O5	C17	1.314403
O6	C17	1.210348
N7	C8	1.468012
N7	H24	1.012205
C8	H23	1.092318
C8	C9	1.520279
C8	C10	1.522329
C9	H26	1.092487
C9	H27	1.090266
C9	H25	1.090738
C10	H30	1.091064
C10	H29	1.089436
C10	H28	1.092356
C11	C15	1.389527
C11	C12	1.399697
C12	C16	1.397049
C12	C17	1.492180
C13	C22	1.509016
C13	H32	1.092144
C13	H31	1.089471
C14	H33	1.092540
C14	C21	1.512866
C14	C20	1.516601
C15	C18	1.384195
C15	H34	1.080845
C16	C19	1.381771
C16	H35	1.081315
C18	C19	1.387186
C18	H36	1.082223
C19	H37	1.081605
C20	H40	1.091104
C20	H38	1.089599
C20	H39	1.090770
C21	H42	1.090232
C21	H41	1.090279
C21	H43	1.091329
C22	H46	1.090939
C22	H45	1.089952
C22	H44	1.090459

Solvation input


CPCM Dielectric	-0.02614804Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1681.50846486	Eh
Nuclear Repulsion	2384.09531389	Eh
Electronic Energy	-4065.60377875	Eh
One Electron Energy	-7049.70049111	Eh
Two Electron Energy	2984.09671236	Eh
Potential Energy	-3357.34376533	Eh
Kinetic Energy	1675.83530047	Eh
Virial Ratio	2.00338528
Dispersion correction	-0.027107951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.22345	-15.76884	2.45461
y	-14.51020	14.54604	0.03584
z	-0.25585	-0.28606	-0.54192
μ [Debye]			6.39002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.50846486	Eh
Final Single Point Energy	-1681.53557281
CPCM Dielectric	-0.02614804	Eh
Nuclear Repulsion	2384.09531389	Eh
Dispersion correction	-0.027107951	Eh

Report data

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