Isofenphos_CONF175_octanol

Title:	Isofenphos_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382909
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_CONF175_octanol
S	2.442452	2.490053	0.493730
P	1.603740	0.922356	-0.258267
O	0.037677	1.119647	-0.706741
O	2.059106	0.498172	-1.732111
O	-2.877474	-1.671871	-0.780065
O	-0.648968	-1.578508	-0.882228
N	1.716774	-0.415017	0.679079
C	2.091175	-0.476591	2.090547
C	0.862505	-0.514084	2.986196
C	2.995610	-1.678031	2.316078
C	-0.963988	1.163685	0.221041
C	-1.859072	0.095715	0.324780
C	3.452331	0.262019	-2.005194
C	-2.932562	-2.918736	-1.517275
C	-1.128237	2.302421	0.996202
C	-2.910517	0.194067	1.237290
C	-1.707006	-1.127885	-0.507623
C	-2.166136	2.369636	1.910929
C	-3.054327	1.311761	2.039671
C	-2.833625	-2.642568	-3.003270
C	-4.240267	-3.574182	-1.131877
C	4.028741	1.384396	-2.831128
H	2.657545	0.430141	2.305915
H	1.211628	-1.226066	0.337139
H	0.250267	0.378925	2.852400
H	1.151321	-0.566091	4.037188
H	0.243518	-1.387619	2.769184
H	3.329696	-1.715737	3.353283
H	2.473806	-2.613720	2.102828
H	3.880117	-1.630991	1.679536
H	4.017268	0.134719	-1.078129
H	3.499028	-0.685093	-2.542432
H	-2.101118	-3.550899	-1.198288
H	-0.446544	3.133382	0.875997
H	-3.615145	-0.620148	1.337227
H	-2.281882	3.256593	2.519766
H	-3.865447	1.361798	2.753381
H	-3.641910	-1.990599	-3.337551
H	-1.883463	-2.183757	-3.275295
H	-2.913509	-3.581248	-3.552474
H	-4.299559	-3.746947	-0.056756
H	-4.321520	-4.542293	-1.626121
H	-5.097819	-2.971420	-1.434917
H	3.485228	1.512214	-3.767389
H	5.066729	1.156654	-3.076900
H	4.011693	2.327837	-2.286751

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	1.930443
P2	O3	1.640916
P2	O4	1.599846
P2	N7	1.637059
O3	C11	1.366035
O4	C13	1.439242
O5	C14	1.449547
O5	C17	1.319144
O6	C17	1.209477
N7	C8	1.461578
N7	H24	1.014838
C8	C10	1.520633
C8	C9	1.520928
C8	H23	1.090560
C9	H26	1.091194
C9	H27	1.092384
C9	H25	1.090964
C10	H29	1.092368
C10	H28	1.090335
C10	H30	1.090757
C11	C15	1.387289
C11	C12	1.397318
C12	C16	1.395666
C12	C17	1.487688
C13	H31	1.093073
C13	C22	1.508027
C13	H32	1.089874
C14	C21	1.512691
C14	H33	1.092100
C14	C20	1.514674
C15	H34	1.081504
C15	C18	1.385091
C16	C19	1.383379
C16	H35	1.081404
C18	C19	1.387284
C18	H36	1.082022
C19	H37	1.081574
C20	H40	1.090471
C20	H39	1.089639
C20	H38	1.090932
C21	H43	1.091124
C21	H41	1.090527
C21	H42	1.090008
C22	H46	1.089366
C22	H45	1.090729
C22	H44	1.090105

Solvation input


CPCM Dielectric	-0.02460920Eh
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	-1681.51120447	Eh
Nuclear Repulsion	2333.65531594	Eh
Electronic Energy	-4015.16652041	Eh
One Electron Energy	-6949.15001401	Eh
Two Electron Energy	2933.98349360	Eh
Potential Energy	-3357.37126202	Eh
Kinetic Energy	1675.86005755	Eh
Virial Ratio	2.00337209
Dispersion correction	-0.024923002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09853	-0.20753	-1.30606
y	-19.72389	17.59560	-2.12829
z	0.56139	0.11343	0.67483
μ [Debye]			6.57476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.51120447	Eh
Final Single Point Energy	-1681.53612747
CPCM Dielectric	-0.0246092	Eh
Nuclear Repulsion	2333.65531594	Eh
Dispersion correction	-0.024923002	Eh

Report data

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