Temephos_CONF105_octanol

Title:	Temephos_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392604
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_CONF105_octanol
S	0.013957	-2.745428	0.364836
S	-6.323173	-0.219999	1.836763
S	6.907904	-0.892893	-0.050345
P	-6.138323	0.631811	0.130986
P	6.076314	0.823683	-0.219985
O	-4.630371	0.843710	-0.408460
O	4.564813	0.843703	-0.793151
O	-6.708935	2.111678	-0.014014
O	-6.794970	-0.084749	-1.129555
O	5.885559	1.691500	1.100018
O	6.756050	1.871596	-1.205005
C	-1.358250	-1.645684	0.138688
C	1.387928	-1.680306	0.026986
C	-3.583278	-0.021875	-0.197523
C	3.556106	-0.027834	-0.477992
C	-1.304140	-0.300900	0.493457
C	2.295074	-1.385887	1.035520
C	-2.540557	-2.168558	-0.373840
C	1.583601	-1.152373	-1.247086
C	-2.412987	0.510134	0.321246
C	3.385696	-0.562213	0.789880
C	-3.658031	-1.363044	-0.537419
C	2.661912	-0.325100	-1.499167
C	-6.532820	3.078114	1.027462
C	-8.132417	-0.593015	-1.078950
C	6.956502	1.848187	2.038705
C	7.345166	1.459513	-2.443809
H	-0.399323	0.126388	0.905786
H	2.150450	-1.784258	2.031231
H	-2.597281	-3.209233	-0.667187
H	0.892711	-1.383357	-2.047538
H	-2.366377	1.557487	0.591561
H	4.062257	-0.330902	1.601452
H	-4.560597	-1.785512	-0.959471
H	2.811674	0.092318	-2.486728
H	-7.034273	3.984431	0.697353
H	-5.476836	3.295004	1.192709
H	-6.983614	2.737397	1.959565
H	-8.248208	-1.315592	-0.271029
H	-8.855257	0.213428	-0.953216
H	-8.311180	-1.086855	-2.030680
H	6.555614	2.417201	2.873460
H	7.308914	0.881393	2.398746
H	7.788450	2.397765	1.597705
H	6.597691	1.038032	-3.116554
H	7.768877	2.352343	-2.896232
H	8.137883	0.729922	-2.278649

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	1.770995
S1	C12	1.773001
S2	P4	1.915574
S3	P5	1.914929
P4	O6	1.615494
P4	O8	1.592680
P4	O9	1.591731
P5	O10	1.591195
P5	O11	1.590732
P5	O7	1.616649
O6	C14	1.374822
O7	C15	1.369814
O8	C24	1.431673
O9	C25	1.431663
O10	C26	1.432691
O11	C27	1.432308
C12	C18	1.390659
C12	C16	1.391845
C13	C17	1.388070
C13	C19	1.392932
C14	C20	1.386267
C14	C22	1.385587
C15	C23	1.389514
C15	C21	1.386398
C16	C20	1.384548
C16	H28	1.082259
C17	C21	1.388609
C17	H29	1.082153
C18	C22	1.387213
C18	H30	1.082716
C19	C23	1.382274
C19	H31	1.082315
C20	H32	1.082678
C21	H33	1.081614
C22	H34	1.082235
C23	H35	1.082563
C24	H37	1.090619
C24	H36	1.087124
C24	H38	1.090009
C25	H41	1.087025
C25	H39	1.090074
C25	H40	1.090255
C26	H44	1.090254
C26	H43	1.090190
C26	H42	1.086878
C27	H47	1.089945
C27	H46	1.086905
C27	H45	1.090390

Solvation input


CPCM Dielectric	-0.03144975Eh
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	-2950.73638497	Eh
Nuclear Repulsion	3224.78860906	Eh
Electronic Energy	-6175.52499403	Eh
One Electron Energy	-10481.15660492	Eh
Two Electron Energy	4305.63161089	Eh
Potential Energy	-5893.28463430	Eh
Kinetic Energy	2942.54824933	Eh
Virial Ratio	2.00278267
Dispersion correction	-0.022817032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59452	0.71467	0.12015
y	9.28666	-7.25133	2.03533
z	-1.80961	1.06161	-0.74800
μ [Debye]			5.52016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73638497	Eh
Final Single Point Energy	-2950.759202
CPCM Dielectric	-0.03144975	Eh
Nuclear Repulsion	3224.78860906	Eh
Dispersion correction	-0.022817032	Eh

Report data

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