Temephos_CONF736_octanol

Title:	Temephos_CONF736_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392305
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_CONF736_octanol
S	-0.123177	-3.752926	-0.459295
S	-3.080205	2.090165	1.570752
S	6.365862	2.034585	0.233054
P	-4.637084	1.472349	0.650817
P	4.909977	1.021862	-0.483480
O	-4.713404	-0.132190	0.390896
O	4.628726	-0.316058	0.376036
O	-4.831889	2.150824	-0.769748
O	-6.059431	1.696720	1.328200
O	3.504102	1.766945	-0.603245
O	5.062871	0.405405	-1.943907
C	-1.479276	-2.640823	-0.210783
C	1.265082	-2.679560	-0.209696
C	-3.620494	-0.934220	0.182506
C	3.506585	-1.096139	0.159830
C	-2.359943	-2.858347	0.841303
C	1.249906	-1.655227	0.732707
C	-1.687809	-1.569843	-1.076044
C	2.418159	-2.912677	-0.951738
C	-3.435337	-2.005003	1.039903
C	2.365385	-0.854698	0.907988
C	-2.752581	-0.708503	-0.877918
C	3.545610	-2.126808	-0.763158
C	-5.917312	1.820780	-1.650034
C	-6.300715	1.299499	2.681960
C	3.090763	2.754360	0.345793
C	5.345493	1.243232	-3.069736
H	-2.202339	-3.684886	1.521658
H	0.368218	-1.467501	1.331392
H	-1.014344	-1.399348	-1.905964
H	2.442990	-3.701551	-1.693106
H	-4.119679	-2.167693	1.862689
H	2.350188	-0.057209	1.640195
H	-2.911373	0.118605	-1.558512
H	4.441025	-2.318969	-1.339243
H	-6.853839	2.240292	-1.284452
H	-6.023027	0.743439	-1.777390
H	-5.679241	2.266329	-2.612558
H	-5.610985	1.797154	3.364304
H	-7.317785	1.600685	2.919150
H	-6.211769	0.218915	2.799724
H	3.094088	2.365482	1.364266
H	3.732751	3.633450	0.293994
H	2.074984	3.033630	0.076850
H	6.230300	1.856214	-2.893074
H	5.533281	0.582687	-3.912335
H	4.497292	1.887339	-3.302355

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	1.772478
S1	C12	1.771309
S2	P4	1.910981
S3	P5	1.912755
P4	O9	1.591308
P4	O8	1.586279
P4	O6	1.627246
P5	O11	1.592559
P5	O10	1.595612
P5	O7	1.614899
O6	C14	1.371543
O7	C15	1.383644
O8	C24	1.435958
O9	C25	1.431317
O10	C26	1.430563
O11	C27	1.431545
C12	C18	1.392538
C12	C16	1.389164
C13	C19	1.390883
C13	C17	1.391981
C14	C20	1.384193
C14	C22	1.388784
C15	C21	1.385775
C15	C23	1.384091
C16	C20	1.387123
C16	H28	1.082076
C17	H29	1.082145
C17	C21	1.384147
C18	H30	1.082308
C18	C22	1.383799
C19	H31	1.082851
C19	C23	1.387191
C20	H32	1.082483
C21	H33	1.082750
C22	H34	1.082835
C23	H35	1.081928
C24	H38	1.087035
C24	H36	1.089368
C24	H37	1.089981
C25	H41	1.090615
C25	H40	1.086924
C25	H39	1.090404
C26	H42	1.090195
C26	H44	1.087258
C26	H43	1.089785
C27	H45	1.090798
C27	H46	1.086995
C27	H47	1.090152

Solvation input


CPCM Dielectric	-0.03438361Eh
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	-2950.73614206	Eh
Nuclear Repulsion	3354.39413663	Eh
Electronic Energy	-6305.13027869	Eh
One Electron Energy	-10739.77763302	Eh
Two Electron Energy	4434.64735433	Eh
Potential Energy	-5893.28875427	Eh
Kinetic Energy	2942.55261221	Eh
Virial Ratio	2.00278110
Dispersion correction	-0.024517365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.76332	9.30104	-3.46228
y	4.68068	-4.80966	-0.12898
z	-5.01639	3.81574	-1.20065
μ [Debye]			9.32032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73614206	Eh
Final Single Point Energy	-2950.76065942
CPCM Dielectric	-0.03438361	Eh
Nuclear Repulsion	3354.39413663	Eh
Dispersion correction	-0.024517365	Eh

Report data

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