Temephos_CONF130_water

Title:	Temephos_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392219
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_CONF130_water
S	0.184901	-3.764545	0.380302
S	-4.475749	1.248179	2.837094
S	3.164764	2.252396	-1.279021
P	-4.832604	1.192027	0.956515
P	4.757124	1.210244	-1.064028
O	-4.538595	-0.202579	0.197155
O	4.649807	-0.354441	-1.466992
O	-4.029154	2.191867	0.016425
O	-6.336993	1.435735	0.500387
O	6.029120	1.632533	-1.921830
O	5.366100	1.091677	0.401446
C	-1.188702	-2.647164	0.333349
C	1.503956	-2.721526	-0.174312
C	-3.402731	-0.971745	0.292009
C	3.595645	-1.132039	-1.023701
C	-1.071803	-1.316931	0.721211
C	1.432383	-2.074226	-1.405636
C	-2.429406	-3.133945	-0.064264
C	2.637171	-2.581504	0.616416
C	-2.168565	-0.471179	0.685923
C	2.471091	-1.263011	-1.825550
C	-3.538250	-2.303158	-0.069242
C	3.693873	-1.788528	0.189949
C	-3.741937	3.534827	0.427319
C	-7.435347	0.891585	1.245404
C	5.888977	2.117333	-3.264097
C	5.318309	2.190017	1.321994
H	-0.119004	-0.918154	1.043934
H	0.559495	-2.189507	-2.034740
H	-2.539732	-4.163011	-0.381051
H	2.698890	-3.079170	1.575054
H	-2.032730	0.563756	0.968220
H	2.415922	-0.750330	-2.776455
H	-4.501941	-2.685753	-0.379147
H	4.578322	-1.683541	0.803944
H	-3.158211	3.982308	-0.372020
H	-3.160495	3.545303	1.348525
H	-4.658098	4.107877	0.567109
H	-7.464020	1.304702	2.252760
H	-8.338467	1.176314	0.712973
H	-7.379045	-0.195608	1.297862
H	6.891461	2.347311	-3.613717
H	5.446884	1.361786	-3.913167
H	5.281081	3.021011	-3.290009
H	4.288707	2.478156	1.529974
H	5.787824	1.843047	2.238115
H	5.868051	3.049917	0.940544

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	1.770704
S1	C12	1.771307
S2	P4	1.914961
S3	P5	1.915180
P4	O8	1.590277
P4	O9	1.590796
P4	O6	1.614929
P5	O11	1.591391
P5	O10	1.591266
P5	O7	1.619301
O6	C14	1.375064
O7	C15	1.382904
O8	C24	1.433481
O9	C25	1.434410
O10	C26	1.433999
O11	C27	1.433891
C12	C16	1.390547
C12	C18	1.390826
C13	C19	1.388896
C13	C17	1.392939
C14	C20	1.388849
C14	C22	1.386192
C15	C23	1.383320
C15	C21	1.387349
C16	H28	1.082127
C16	C20	1.385434
C17	H29	1.082125
C17	C21	1.383225
C18	C22	1.385557
C18	H30	1.082360
C19	H31	1.081881
C19	C23	1.388274
C20	H32	1.081311
C21	H33	1.081714
C22	H34	1.082183
C23	H35	1.081787
C24	H36	1.086240
C24	H38	1.089623
C24	H37	1.089406
C25	H40	1.086360
C25	H39	1.089153
C25	H41	1.089913
C26	H42	1.086323
C26	H44	1.089423
C26	H43	1.089766
C27	H47	1.089563
C27	H46	1.086329
C27	H45	1.089202

Solvation input


CPCM Dielectric	-0.03456993Eh
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	-2950.72024877	Eh
Nuclear Repulsion	3330.89281068	Eh
Electronic Energy	-6281.61305946	Eh
One Electron Energy	-10693.77380112	Eh
Two Electron Energy	4412.16074166	Eh
Potential Energy	-5893.29399420	Eh
Kinetic Energy	2942.57374542	Eh
Virial Ratio	2.00276850
Dispersion correction	-0.023210810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58709	-0.23333	0.35375
y	9.97317	-8.77836	1.19481
z	-1.27449	0.63143	-0.64306
μ [Debye]			3.56417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72024877	Eh
Final Single Point Energy	-2950.74345958
CPCM Dielectric	-0.03456993	Eh
Nuclear Repulsion	3330.89281068	Eh
Dispersion correction	-0.023210810	Eh

Report data

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