Temephos_CONF218_gas

Title:	Temephos_CONF218_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392685
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_CONF218_gas
S	-0.148150	-2.605972	0.010276
S	-5.744794	1.283935	-1.817608
S	6.605385	-1.283711	0.382574
P	-6.090832	0.880371	0.018978
P	6.120402	0.461408	-0.217226
O	-4.825609	0.867743	1.022878
O	4.590840	0.924106	0.021118
O	-6.734886	-0.539590	0.347985
O	-7.058335	1.877435	0.802003
O	6.900752	1.698533	0.422760
O	6.274367	0.769303	-1.776092
C	-1.497382	-1.506469	0.327739
C	1.240547	-1.511024	0.003008
C	-3.727310	0.074805	0.770422
C	3.510126	0.081485	-0.006813
C	-2.492151	-1.926630	1.202777
C	2.137774	-1.572770	-1.055103
C	-1.625266	-0.280227	-0.317590
C	1.491079	-0.642416	1.061094
C	-3.617694	-1.145297	1.413347
C	3.278899	-0.784342	-1.061953
C	-2.733035	0.517015	-0.089232
C	2.617898	0.157794	1.052889
C	-7.707286	-1.129137	-0.506525
C	-6.966934	3.284951	0.617045
C	7.224546	1.723813	1.806928
C	7.472448	0.410534	-2.456670
H	-2.387995	-2.868835	1.724721
H	1.942944	-2.236564	-1.886802
H	-0.858553	0.053968	-1.003934
H	0.803184	-0.592922	1.894615
H	-4.396021	-1.472100	2.089363
H	3.963407	-0.833987	-1.897796
H	-2.836077	1.468700	-0.591890
H	2.815371	0.836116	1.872004
H	-8.669397	-0.625789	-0.407296
H	-7.812737	-2.164517	-0.192809
H	-7.390045	-1.095670	-1.548995
H	-6.054840	3.681707	1.065026
H	-6.988718	3.546939	-0.441601
H	-7.826741	3.723518	1.116964
H	7.907136	2.556726	1.954794
H	6.333401	1.882870	2.415830
H	7.708370	0.797137	2.117908
H	7.290942	0.568128	-3.516515
H	8.305896	1.038740	-2.140472
H	7.726882	-0.636126	-2.283187

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	1.768458
S1	C12	1.769214
S2	P4	1.911977
S3	P5	1.907986
P4	O9	1.594781
P4	O6	1.615167
P4	O8	1.593531
P5	O10	1.596561
P5	O11	1.596423
P5	O7	1.615691
O6	C14	1.377950
O7	C15	1.370669
O8	C24	1.422433
O9	C25	1.422556
O10	C26	1.421760
O11	C27	1.423833
C12	C16	1.389889
C12	C18	1.391572
C13	C19	1.391687
C13	C17	1.388678
C14	C22	1.386772
C14	C20	1.383480
C15	C23	1.387394
C15	C21	1.384356
C16	C20	1.386242
C16	H28	1.082139
C17	C21	1.387023
C17	H29	1.081806
C18	H30	1.081944
C18	C22	1.383797
C19	C23	1.382073
C19	H31	1.081853
C20	H32	1.081476
C21	H33	1.081503
C22	H34	1.081197
C23	H35	1.081696
C24	H38	1.090186
C24	H36	1.090350
C24	H37	1.086991
C25	H39	1.090879
C25	H41	1.086981
C25	H40	1.090800
C26	H42	1.086986
C26	H44	1.090652
C26	H43	1.090963
C27	H46	1.090532
C27	H45	1.086762
C27	H47	1.091023

Total SCF energy

	Value	Units
Total Energy	-2950.71104678	Eh
Nuclear Repulsion	3236.09682769	Eh
Electronic Energy	-6186.80787447	Eh
One Electron Energy	-10502.83695852	Eh
Two Electron Energy	4316.02908405	Eh
Potential Energy	-5893.36297243	Eh
Kinetic Energy	2942.65192565	Eh
Virial Ratio	2.00273873
Dispersion correction	-0.022699685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20025	0.15890	-0.04135
y	5.96138	-5.06477	0.89661
z	0.72659	-0.36633	0.36026
μ [Debye]			2.45834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71104678	Eh
Final Single Point Energy	-2950.73374646
Nuclear Repulsion	3236.09682769	Eh
Dispersion correction	-0.022699685	Eh

Report data

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