Temephos_CONF214_octanol

Title:	Temephos_CONF214_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392526
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF214_octanol
S	-0.120033	-3.064900	-0.561577
S	-4.321954	1.120677	2.807177
S	4.831301	1.442812	-2.418408
P	-5.510903	0.927536	1.323662
P	5.670251	0.873031	-0.793980
O	-4.802383	0.517310	-0.083604
O	4.701645	0.241671	0.337199
O	-6.343652	2.198492	0.849157
O	-6.649867	-0.151702	1.562181
O	6.773434	-0.270102	-0.880455
O	6.425865	1.985108	0.057335
C	-1.486062	-1.951780	-0.400394
C	1.288703	-2.026660	-0.301576
C	-3.715884	-0.320686	-0.162560
C	3.589900	-0.525035	0.084732
C	-1.493636	-0.687245	-0.983924
C	1.322599	-1.036588	0.676911
C	-2.611559	-2.395943	0.284242
C	2.423258	-2.268081	-1.067215
C	-2.597776	0.136208	-0.844779
C	2.462774	-0.272439	0.853777
C	-3.735385	-1.590214	0.391655
C	3.581796	-1.532636	-0.866476
C	-5.694517	3.453962	0.619444
C	-7.644223	-0.465298	0.575337
C	7.801778	-0.225101	-1.874694
C	5.890210	3.307616	0.179195
H	-0.633559	-0.329824	-1.535381
H	0.457558	-0.843859	1.298060
H	-2.618987	-3.374229	0.747785
H	2.414275	-3.031863	-1.834448
H	-2.595928	1.127602	-1.279770
H	2.481455	0.509781	1.602141
H	-4.607935	-1.960056	0.914947
H	4.457143	-1.758437	-1.460678
H	-4.915034	3.368181	-0.138634
H	-5.262473	3.841884	1.541930
H	-6.459190	4.140072	0.264585
H	-8.112842	-1.393050	0.893612
H	-8.399498	0.318339	0.526989
H	-7.205719	-0.613363	-0.411569
H	8.410695	0.674151	-1.777107
H	8.428707	-1.097565	-1.710031
H	7.378165	-0.270744	-2.878151
H	4.880748	3.295212	0.591664
H	6.544575	3.844411	0.861250
H	5.881797	3.814311	-0.785496

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	C13	1.769203
S1	C12	1.769478
S2	P4	1.910947
S3	P5	1.915008
P4	O9	1.587100
P4	O8	1.591840
P4	O6	1.628092
P5	O10	1.590988
P5	O11	1.591353
P5	O7	1.617522
O6	C14	1.374391
O7	C15	1.373883
O8	C24	1.431904
O9	C25	1.435600
O10	C26	1.431093
O11	C27	1.432063
C12	C18	1.390234
C12	C16	1.392700
C13	C17	1.392418
C13	C19	1.389857
C14	C22	1.385365
C14	C20	1.387206
C15	C23	1.385685
C15	C21	1.387677
C16	H28	1.082399
C16	C20	1.384399
C17	C21	1.383909
C17	H29	1.082251
C18	C22	1.386983
C18	H30	1.082576
C19	C23	1.386862
C19	H31	1.082631
C20	H32	1.082628
C21	H33	1.082712
C22	H34	1.082572
C23	H35	1.081801
C24	H37	1.090012
C24	H38	1.086921
C24	H36	1.090704
C25	H39	1.087026
C25	H41	1.090042
C25	H40	1.089433
C26	H42	1.090393
C26	H44	1.090164
C26	H43	1.086898
C27	H45	1.090549
C27	H46	1.086987
C27	H47	1.089697

Solvation input


CPCM Dielectric	-0.03302427Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73610284	Eh
Nuclear Repulsion	3271.70995380	Eh
Electronic Energy	-6222.44605665	Eh
One Electron Energy	-10574.92187710	Eh
Two Electron Energy	4352.47582045	Eh
Potential Energy	-5893.28080522	Eh
Kinetic Energy	2942.54470238	Eh
Virial Ratio	2.00278378
Dispersion correction	-0.023550615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10470	-0.06074	-0.16544
y	7.31750	-6.33754	0.97996
z	-4.78737	3.59710	-1.19027
μ [Debye]			3.94139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73610284	Eh
Final Single Point Energy	-2950.75965346
CPCM Dielectric	-0.03302427	Eh
Nuclear Repulsion	3271.7099538	Eh
Dispersion correction	-0.023550615	Eh

Report data

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