Temephos_CONF239_gas

Title:	Temephos_CONF239_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392678
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_CONF239_gas
S	-0.012806	-2.694250	-0.673207
S	-6.688499	-0.951877	0.340396
S	6.787817	-0.931430	-0.852587
P	-5.992274	0.824546	0.318439
P	6.019480	0.685846	-0.183136
O	-4.424516	1.002942	0.661578
O	4.724638	0.540087	0.769343
O	-6.629496	1.873646	1.339122
O	-6.072778	1.628893	-1.058318
O	6.946530	1.598488	0.742088
O	5.481377	1.739651	-1.252577
C	-1.340702	-1.594864	-0.274586
C	1.387613	-1.697727	-0.247368
C	-3.442925	0.110729	0.319993
C	3.637088	-0.218018	0.396943
C	-2.276703	-1.270229	-1.246614
C	1.448779	-0.343609	-0.562272
C	-1.474390	-1.067837	1.006829
C	2.467412	-2.303487	0.383529
C	-3.335049	-0.422584	-0.953523
C	2.568104	0.399332	-0.233523
C	-2.517385	-0.211813	1.302532
C	3.601359	-1.568718	0.694566
C	-7.005070	1.479192	2.653167
C	-7.285471	1.645916	-1.804203
C	7.773381	1.015271	1.742293
C	6.184641	1.977439	-2.466480
H	-2.173762	-1.670036	-2.246596
H	0.615997	0.136593	-1.058568
H	-0.754889	-1.323668	1.773102
H	2.422168	-3.353421	0.641813
H	-4.046295	-0.164155	-1.725914
H	2.613938	1.455002	-0.464408
H	-2.621497	0.205877	2.295044
H	4.444492	-2.039908	1.180549
H	-7.627594	0.583711	2.635666
H	-7.568547	2.305193	3.079651
H	-6.127262	1.290316	3.272849
H	-7.059173	2.109109	-2.761205
H	-7.661802	0.635199	-1.969330
H	-8.050255	2.234545	-1.296043
H	7.175435	0.616886	2.563458
H	8.390915	0.216566	1.329209
H	8.412524	1.807920	2.122935
H	7.099670	2.542114	-2.283649
H	6.434270	1.042121	-2.968527
H	5.525119	2.564542	-3.100416

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	1.770754
S1	C12	1.769423
S2	P4	1.908112
S3	P5	1.911567
P4	O8	1.596389
P4	O6	1.614755
P4	O9	1.596532
P5	O7	1.614025
P5	O10	1.596364
P5	O11	1.594918
O6	C14	1.369761
O7	C15	1.377015
O8	C24	1.422450
O9	C25	1.423818
O10	C26	1.422756
O11	C27	1.422914
C12	C16	1.387921
C12	C18	1.391997
C13	C19	1.389583
C13	C17	1.391597
C14	C22	1.387819
C14	C20	1.384884
C15	C23	1.383563
C15	C21	1.386122
C16	H28	1.081853
C16	C20	1.387264
C17	C21	1.383086
C17	H29	1.081864
C18	C22	1.381324
C18	H30	1.081807
C19	C23	1.386530
C19	H31	1.082183
C20	H32	1.081316
C21	H33	1.081595
C22	H34	1.081843
C23	H35	1.081237
C24	H36	1.090747
C24	H37	1.087048
C24	H38	1.090975
C25	H39	1.087019
C25	H41	1.090690
C25	H40	1.091073
C26	H42	1.091129
C26	H44	1.087053
C26	H43	1.090833
C27	H45	1.090671
C27	H46	1.090498
C27	H47	1.086984

Total SCF energy

	Value	Units
Total Energy	-2950.71095443	Eh
Nuclear Repulsion	3242.97905575	Eh
Electronic Energy	-6193.69001018	Eh
One Electron Energy	-10516.54544863	Eh
Two Electron Energy	4322.85543845	Eh
Potential Energy	-5893.36555604	Eh
Kinetic Energy	2942.65460161	Eh
Virial Ratio	2.00273778
Dispersion correction	-0.022844137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84558	0.55868	-0.28689
y	9.53517	-7.96790	1.56727
z	1.07062	-0.73193	0.33868
μ [Debye]			4.14037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71095443	Eh
Final Single Point Energy	-2950.73379857
Nuclear Repulsion	3242.97905575	Eh
Dispersion correction	-0.022844137	Eh

Report data

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