Temephos_CONF36_octanol

Title:	Temephos_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392477
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_CONF36_octanol
S	-0.004323	-3.075828	-0.205163
S	-5.099338	0.709250	2.923477
S	4.878361	1.272471	-2.709839
P	-5.761050	0.755839	1.126637
P	5.760692	0.859027	-1.061353
O	-4.685325	0.536570	-0.059531
O	4.827780	0.312536	0.140282
O	-6.435746	2.113397	0.643477
O	-6.852638	-0.322615	0.706527
O	6.874561	-0.276826	-1.077572
O	6.520611	2.045060	-0.320669
C	-1.368323	-1.951006	-0.133749
C	1.407243	-2.013390	-0.124265
C	-3.611833	-0.317403	-0.040684
C	3.711998	-0.474175	0.003987
C	-2.522066	-2.373633	0.516587
C	1.500038	-0.966161	0.789330
C	-1.354266	-0.705219	-0.755799
C	2.485521	-2.290723	-0.955399
C	-3.652770	-1.570011	0.550518
C	2.638899	-0.182720	0.835181
C	-2.463827	0.118221	-0.687989
C	3.648393	-1.536822	-0.882625
C	-5.935136	3.384081	1.071733
C	-7.965174	-0.620411	1.557977
C	7.889368	-0.299424	-2.086909
C	5.977646	3.369063	-0.286289
H	-2.552703	-3.338618	1.006682
H	0.680032	-0.743864	1.459834
H	-0.476081	-0.360735	-1.286131
H	2.430136	-3.099844	-1.672549
H	-4.543241	-1.937761	1.042493
H	2.702232	0.644067	1.531196
H	-2.444167	1.094738	-1.155050
H	4.481887	-1.791838	-1.523501
H	-4.895964	3.525651	0.772928
H	-6.020061	3.492886	2.152660
H	-6.550025	4.137417	0.585687
H	-8.618192	0.245140	1.672442
H	-8.517353	-1.422644	1.075382
H	-7.630524	-0.955443	2.539972
H	7.451190	-0.354611	-3.083887
H	8.532583	0.578446	-2.020352
H	8.484259	-1.191309	-1.907838
H	5.870352	3.774621	-1.292201
H	5.011204	3.389796	0.218502
H	6.683647	3.977572	0.272939

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	1.768569
S1	C12	1.769412
S2	P4	1.915377
S3	P5	1.914928
P4	O6	1.616248
P4	O8	1.591107
P4	O9	1.590949
P5	O10	1.590952
P5	O11	1.591466
P5	O7	1.616448
O6	C14	1.371864
O7	C15	1.372028
O8	C24	1.431311
O9	C25	1.432266
O10	C26	1.431470
O11	C27	1.431425
C12	C18	1.392526
C12	C16	1.390206
C13	C19	1.389381
C13	C17	1.392823
C14	C22	1.388053
C14	C20	1.385721
C15	C23	1.385404
C15	C21	1.388298
C16	C20	1.387606
C16	H28	1.082741
C17	H29	1.082313
C17	C21	1.383071
C18	H30	1.082188
C18	C22	1.383393
C19	C23	1.387780
C19	H31	1.082612
C20	H32	1.081766
C21	H33	1.082601
C22	H34	1.082644
C23	H35	1.081881
C24	H36	1.090507
C24	H37	1.089704
C24	H38	1.087127
C25	H41	1.090207
C25	H40	1.086912
C25	H39	1.090281
C26	H42	1.090418
C26	H44	1.086932
C26	H43	1.090326
C27	H47	1.086948
C27	H46	1.090529
C27	H45	1.089885

Solvation input


CPCM Dielectric	-0.03073917Eh
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	-2950.73543713	Eh
Nuclear Repulsion	3245.36303273	Eh
Electronic Energy	-6196.09846986	Eh
One Electron Energy	-10522.31888635	Eh
Two Electron Energy	4326.22041650	Eh
Potential Energy	-5893.29229318	Eh
Kinetic Energy	2942.55685605	Eh
Virial Ratio	2.00277941
Dispersion correction	-0.022712887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.03149	0.07663	0.10812
y	7.94011	-6.71132	1.22879
z	0.46507	-0.39741	0.06766
μ [Debye]			3.14012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73543713	Eh
Final Single Point Energy	-2950.75815002
CPCM Dielectric	-0.03073917	Eh
Nuclear Repulsion	3245.36303273	Eh
Dispersion correction	-0.022712887	Eh

Report data

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