Temephos_CONF100_water

Title:	Temephos_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392244
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_CONF100_water
S	0.010659	-3.970091	-0.236328
S	-3.776222	0.978015	3.027159
S	2.822763	2.023826	-1.804707
P	-4.393203	1.170191	1.223365
P	4.424085	1.362894	-0.986824
O	-4.503252	-0.185349	0.346377
O	4.562639	-0.245251	-0.876705
O	-3.521005	2.081225	0.253234
O	-5.857450	1.756852	1.012446
O	5.808592	1.726736	-1.683820
O	4.707052	1.780864	0.523027
C	-1.329237	-2.820749	-0.062221
C	1.367220	-2.841606	-0.413998
C	-3.434493	-1.054916	0.225422
C	3.483982	-1.087833	-0.707096
C	-1.504113	-1.787624	-0.979619
C	1.610072	-1.870681	0.554188
C	-2.228250	-2.973712	0.986236
C	2.205403	-2.940200	-1.517280
C	-2.548201	-0.892262	-0.829278
C	2.662300	-0.984629	0.407030
C	-3.290865	-2.091758	1.130164
C	3.269937	-2.061761	-1.665711
C	-2.888175	3.279040	0.721054
C	-6.948460	1.354230	1.850510
C	5.947881	1.655758	-3.109295
C	4.530073	3.140040	0.947288
H	-0.819860	-1.669382	-1.809783
H	0.972334	-1.794873	1.425278
H	-2.097177	-3.770264	1.706728
H	2.022034	-3.687207	-2.278112
H	-2.683167	-0.088467	-1.540808
H	2.845777	-0.235644	1.166287
H	-3.991825	-2.209731	1.945429
H	3.918060	-2.128268	-2.529795
H	-2.212060	3.065344	1.547789
H	-3.626478	4.016907	1.033325
H	-2.319955	3.673433	-0.116660
H	-7.167791	0.293816	1.727897
H	-6.734742	1.563297	2.898152
H	-7.810251	1.936275	1.536250
H	5.276951	2.359294	-3.600990
H	6.976707	1.922884	-3.333453
H	5.751776	0.648272	-3.476328
H	5.207728	3.809288	0.417892
H	3.501663	3.465264	0.793152
H	4.759786	3.164815	2.008623

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	1.773500
S1	C12	1.773872
S2	P4	1.916056
S3	P5	1.915723
P4	O8	1.591184
P4	O9	1.591439
P4	O6	1.618242
P5	O11	1.591986
P5	O10	1.592182
P5	O7	1.617855
O6	C14	1.383121
O7	C15	1.379207
O8	C24	1.433210
O9	C25	1.433443
O10	C26	1.434022
O11	C27	1.434810
C12	C16	1.392677
C12	C18	1.389563
C13	C17	1.392500
C13	C19	1.389065
C14	C22	1.383556
C14	C20	1.387214
C15	C21	1.388196
C15	C23	1.383219
C16	H28	1.082292
C16	C20	1.383617
C17	C21	1.383448
C17	H29	1.082245
C18	C22	1.388420
C18	H30	1.082028
C19	C23	1.388135
C19	H31	1.081901
C20	H32	1.081932
C21	H33	1.082180
C22	H34	1.081628
C23	H35	1.082187
C24	H38	1.086363
C24	H37	1.089519
C24	H36	1.089169
C25	H39	1.089779
C25	H40	1.089467
C25	H41	1.086379
C26	H44	1.090045
C26	H43	1.086318
C26	H42	1.089437
C27	H46	1.089567
C27	H45	1.089665
C27	H47	1.086192

Solvation input


CPCM Dielectric	-0.03468000Eh
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	-2950.72132841	Eh
Nuclear Repulsion	3374.39653821	Eh
Electronic Energy	-6325.11786662	Eh
One Electron Energy	-10780.91115574	Eh
Two Electron Energy	4455.79328912	Eh
Potential Energy	-5893.28601814	Eh
Kinetic Energy	2942.56468973	Eh
Virial Ratio	2.00277195
Dispersion correction	-0.023685427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.58546	-1.10446	0.48101
y	11.14823	-9.75414	1.39409
z	-0.77118	0.32779	-0.44339
μ [Debye]			3.91425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72132841	Eh
Final Single Point Energy	-2950.74501384
CPCM Dielectric	-0.03468	Eh
Nuclear Repulsion	3374.39653821	Eh
Dispersion correction	-0.023685427	Eh

Report data

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