Temephos_CONF748_gas

Title:	Temephos_CONF748_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392628
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_CONF748_gas
S	-0.069427	-3.595326	-0.158163
S	-4.902775	1.116993	-2.191175
S	5.123220	0.708252	2.317118
P	-4.977276	1.359056	-0.296834
P	5.110043	0.936159	0.418186
O	-4.632965	0.075045	0.620000
O	4.880254	-0.384540	-0.481802
O	-6.383591	1.778543	0.326400
O	-4.006172	2.452627	0.338282
O	4.036330	1.988850	-0.140606
O	6.456572	1.385819	-0.296310
C	-1.373028	-2.413233	0.026734
C	1.368089	-2.565956	-0.222837
C	-3.539282	-0.726714	0.385992
C	3.707213	-1.093075	-0.375278
C	-2.537561	-2.600941	-0.708118
C	1.494410	-1.551547	-1.168279
C	-1.298732	-1.364411	0.938400
C	2.422984	-2.834686	0.640267
C	-3.627210	-1.764206	-0.524890
C	2.657524	-0.805388	-1.237770
C	-2.374610	-0.510327	1.106922
C	3.598074	-2.101893	0.565485
C	-7.579857	1.113933	-0.060159
C	-3.734357	3.676439	-0.333865
C	2.864300	2.353823	0.580245
C	7.270834	2.401269	0.275671
H	-2.593807	-3.402255	-1.433116
H	0.681492	-1.346104	-1.852184
H	-0.398441	-1.215675	1.520077
H	2.323495	-3.615660	1.382351
H	-4.533652	-1.909831	-1.095808
H	2.765639	-0.022169	-1.976634
H	-2.324479	0.304004	1.817269
H	4.420315	-2.305978	1.237319
H	-7.680552	1.080427	-1.145964
H	-8.405476	1.681145	0.362331
H	-7.608615	0.097692	0.335596
H	-2.908517	4.146528	0.194294
H	-3.451132	3.502849	-1.372474
H	-4.599385	4.339902	-0.304375
H	3.083665	2.533138	1.632994
H	2.489932	3.267774	0.124794
H	2.101285	1.577962	0.504602
H	8.201573	2.407221	-0.285573
H	6.797545	3.380783	0.190141
H	7.482284	2.195524	1.325819

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	1.769248
S1	C12	1.769437
S2	P4	1.911197
S3	P5	1.912605
P4	O8	1.594400
P4	O9	1.594463
P4	O6	1.614874
P5	O11	1.589289
P5	O10	1.604140
P5	O7	1.614629
O6	C14	1.376125
O7	C15	1.374552
O8	C24	1.422036
O9	C25	1.422456
O10	C26	1.423547
O11	C27	1.421733
C12	C16	1.389741
C12	C18	1.391647
C13	C19	1.389233
C13	C17	1.392423
C14	C22	1.386732
C14	C20	1.383411
C15	C23	1.383712
C15	C21	1.388706
C16	H28	1.082077
C16	C20	1.386013
C17	C21	1.383624
C17	H29	1.082021
C18	C22	1.383970
C18	H30	1.082125
C19	C23	1.386872
C19	H31	1.081900
C20	H32	1.081106
C21	H33	1.082146
C22	H34	1.081777
C23	H35	1.081246
C24	H37	1.087140
C24	H36	1.090979
C24	H38	1.090961
C25	H41	1.090562
C25	H40	1.090440
C25	H39	1.087174
C26	H42	1.090209
C26	H44	1.090813
C26	H43	1.087609
C27	H47	1.090804
C27	H46	1.091222
C27	H45	1.086879

Total SCF energy

	Value	Units
Total Energy	-2950.71015945	Eh
Nuclear Repulsion	3336.39494283	Eh
Electronic Energy	-6287.10510228	Eh
One Electron Energy	-10702.89586178	Eh
Two Electron Energy	4415.79075950	Eh
Potential Energy	-5893.35782255	Eh
Kinetic Energy	2942.64766310	Eh
Virial Ratio	2.00273988
Dispersion correction	-0.023745840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.09731	3.53833	-0.55898
y	13.10559	-11.70064	1.40494
z	0.68137	-0.60778	0.07359
μ [Debye]			3.84790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71015945	Eh
Final Single Point Energy	-2950.73390529
Nuclear Repulsion	3336.39494283	Eh
Dispersion correction	-0.023745840	Eh

Report data

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