Temephos_CONF692_gas

Title:	Temephos_CONF692_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392633
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_CONF692_gas
S	-0.138728	-3.010587	-1.123027
S	-6.544592	-0.551102	-0.047473
S	7.255448	1.430923	-0.267012
P	-5.543855	1.057546	0.201375
P	5.620783	0.750231	0.436752
O	-4.083712	0.910002	0.877376
O	5.213970	-0.684017	-0.176242
O	-6.180118	2.170161	1.149267
O	-5.183877	1.904135	-1.100961
O	5.559078	0.436962	2.001627
O	4.317536	1.667418	0.267303
C	-1.277083	-1.806183	-0.501473
C	1.420224	-2.231377	-0.815341
C	-3.169063	-0.003473	0.405239
C	3.937891	-1.158629	-0.352190
C	-1.265631	-0.491702	-0.958561
C	1.744906	-1.709808	0.433098
C	-2.242859	-2.206829	0.412753
C	2.370558	-2.211933	-1.828253
C	-2.205870	0.413779	-0.501524
C	2.994492	-1.164261	0.666957
C	-3.199870	-1.309139	0.861042
C	3.630410	-1.681449	-1.597608
C	-6.815018	1.811932	2.371314
C	-6.111526	2.018879	-2.174472
C	6.100085	1.358582	2.942390
C	4.040058	2.343988	-0.952654
H	-0.519914	-0.177104	-1.676507
H	1.015871	-1.730176	1.232399
H	-2.248500	-3.225455	0.777214
H	2.124981	-2.605673	-2.805824
H	-2.202172	1.437575	-0.850502
H	3.236196	-0.775783	1.646373
H	-3.960576	-1.620777	1.563116
H	4.375460	-1.671457	-2.382264
H	-6.082273	1.496593	3.115651
H	-7.540492	1.011262	2.220965
H	-7.326376	2.700575	2.732513
H	-6.465545	1.039267	-2.496462
H	-6.966913	2.633142	-1.890167
H	-5.583736	2.501884	-2.992681
H	7.112967	1.653296	2.665024
H	5.475988	2.249647	3.022622
H	6.122800	0.850310	3.902922
H	4.937199	2.815311	-1.356913
H	3.628225	1.656883	-1.693911
H	3.299804	3.108505	-0.729749

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	1.769794
S1	C12	1.769963
S2	P4	1.910798
S3	P5	1.905454
P4	O8	1.594127
P4	O9	1.594483
P4	O6	1.615786
P5	O10	1.597116
P5	O11	1.602622
P5	O7	1.611932
O6	C14	1.376202
O7	C15	1.372804
O8	C24	1.422963
O9	C25	1.423420
O10	C26	1.423765
O11	C27	1.422335
C12	C16	1.391733
C12	C18	1.388902
C13	C19	1.389066
C13	C17	1.391421
C14	C22	1.383282
C14	C20	1.387105
C15	C21	1.388774
C15	C23	1.385262
C16	H28	1.081902
C16	C20	1.383050
C17	C21	1.383393
C17	H29	1.082030
C18	C22	1.386608
C18	H30	1.081879
C19	C23	1.386304
C19	H31	1.082120
C20	H32	1.081646
C21	H33	1.081014
C22	H34	1.081064
C23	H35	1.082074
C24	H37	1.090867
C24	H38	1.087032
C24	H36	1.091051
C25	H41	1.086886
C25	H40	1.090796
C25	H39	1.090251
C26	H42	1.090742
C26	H44	1.086958
C26	H43	1.090840
C27	H45	1.091070
C27	H47	1.087267
C27	H46	1.091413

Total SCF energy

	Value	Units
Total Energy	-2950.70873690	Eh
Nuclear Repulsion	3284.76735262	Eh
Electronic Energy	-6235.47608952	Eh
One Electron Energy	-10599.57876420	Eh
Two Electron Energy	4364.10267467	Eh
Potential Energy	-5893.35851727	Eh
Kinetic Energy	2942.64978037	Eh
Virial Ratio	2.00273867
Dispersion correction	-0.023391061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.43742	6.27721	-1.16020
y	10.80227	-9.46353	1.33874
z	3.02063	-2.48651	0.53412
μ [Debye]			4.70307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7087369	Eh
Final Single Point Energy	-2950.73212796
Nuclear Repulsion	3284.76735262	Eh
Dispersion correction	-0.023391061	Eh

Report data

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