Temephos_CONF531_water

Title:	Temephos_CONF531_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392040
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_CONF531_water
S	0.003383	-3.439638	-0.975147
S	-5.338668	1.080239	-1.416927
S	3.423493	2.239474	0.252130
P	-5.112311	1.170939	0.482377
P	5.004717	1.217952	-0.080339
O	-4.366101	-0.082654	1.179922
O	4.894007	-0.364548	0.284622
O	-6.429850	1.251574	1.371564
O	-4.250980	2.371415	1.074442
O	5.467910	1.289406	-1.595527
O	6.337806	1.584917	0.707021
C	-1.275745	-2.387608	-0.346714
C	1.456244	-2.505955	-0.584557
C	-3.341981	-0.813420	0.619583
C	3.751517	-1.077626	-0.017169
C	-1.249620	-1.007853	-0.527413
C	1.684988	-2.038071	0.707636
C	-2.353485	-2.972624	0.308175
C	2.396423	-2.274808	-1.580732
C	-2.270807	-0.215459	-0.030892
C	2.824231	-1.306060	0.988771
C	-3.396484	-2.188072	0.775740
C	3.555248	-1.564879	-1.297522
C	-7.595828	0.488399	1.037052
C	-4.409505	3.711893	0.593097
C	6.656181	0.639589	-2.077756
C	6.352135	1.665999	2.137852
H	-0.424321	-0.536000	-1.044362
H	0.965876	-2.226794	1.493958
H	-2.384082	-4.043063	0.464545
H	2.225127	-2.632952	-2.587326
H	-2.213129	0.858027	-0.152531
H	2.998983	-0.925508	1.986466
H	-4.236164	-2.643975	1.283810
H	4.288833	-1.389981	-2.074078
H	-7.969124	0.759245	0.050048
H	-8.347055	0.729139	1.783935
H	-7.389273	-0.581306	1.067670
H	-3.644327	4.308212	1.082261
H	-4.268078	3.760341	-0.486165
H	-5.391967	4.106098	0.851430
H	6.772524	-0.362041	-1.665405
H	6.550774	0.564773	-3.156483
H	7.535743	1.236238	-1.842129
H	5.576386	2.341485	2.498990
H	6.216215	0.682164	2.585927
H	7.325883	2.057012	2.418641

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	1.770630
S1	C12	1.771402
S2	P4	1.914894
S3	P5	1.911626
P4	O9	1.591721
P4	O8	1.591560
P4	O6	1.617063
P5	O10	1.586016
P5	O11	1.591140
P5	O7	1.627808
O6	C14	1.377251
O7	C15	1.380160
O8	C24	1.433122
O9	C25	1.433075
O10	C26	1.437635
O11	C27	1.433198
C12	C16	1.391782
C12	C18	1.390197
C13	C19	1.389147
C13	C17	1.393198
C14	C22	1.384566
C14	C20	1.388556
C15	C21	1.387068
C15	C23	1.383922
C16	H28	1.082128
C16	C20	1.384646
C17	C21	1.383023
C17	H29	1.082146
C18	H30	1.082233
C18	C22	1.386357
C19	C23	1.388194
C19	H31	1.082054
C20	H32	1.081894
C21	H33	1.082014
C22	H34	1.082148
C23	H35	1.082486
C24	H37	1.086339
C24	H36	1.089442
C24	H38	1.089895
C25	H41	1.089663
C25	H39	1.086451
C25	H40	1.089567
C26	H42	1.089418
C26	H43	1.086444
C26	H44	1.088641
C27	H47	1.086241
C27	H45	1.090178
C27	H46	1.089576

Solvation input


CPCM Dielectric	-0.03916104Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72175842	Eh
Nuclear Repulsion	3317.94979589	Eh
Electronic Energy	-6268.67155430	Eh
One Electron Energy	-10667.96915888	Eh
Two Electron Energy	4399.29760458	Eh
Potential Energy	-5893.28233118	Eh
Kinetic Energy	2942.56057276	Eh
Virial Ratio	2.00277350
Dispersion correction	-0.023947363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.12495	-2.77976	1.34519
y	3.39944	-3.71569	-0.31625
z	3.83327	-2.74157	1.09169
μ [Debye]			4.47626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72175842	Eh
Final Single Point Energy	-2950.74570578
CPCM Dielectric	-0.03916104	Eh
Nuclear Repulsion	3317.94979589	Eh
Dispersion correction	-0.023947363	Eh

Report data

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