Temephos_CONF19_water

Title:	Temephos_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392177
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_CONF19_water
S	0.036497	-3.241504	0.012670
S	-6.383178	-0.758751	-0.166139
S	4.159543	2.151610	-1.390658
P	-5.632237	0.799748	0.654472
P	5.507752	1.113746	-0.511171
O	-4.042439	1.018794	0.455190
O	5.246021	-0.480709	-0.431643
O	-5.740314	0.927218	2.237195
O	-6.176876	2.218641	0.181848
O	6.973624	1.139506	-1.131133
O	5.805431	1.427429	1.020819
C	-1.157222	-1.941284	0.159775
C	1.550763	-2.334076	-0.134768
C	-3.117280	0.001581	0.373780
C	3.997685	-1.055280	-0.325954
C	-2.064536	-1.975615	1.211098
C	2.439900	-2.674974	-1.147030
C	-1.239913	-0.925176	-0.788868
C	1.897993	-1.346837	0.783463
C	-3.052845	-1.007285	1.320536
C	3.667713	-2.036626	-1.243750
C	-2.215613	0.049742	-0.679814
C	3.116554	-0.697860	0.685774
C	-6.959145	0.611070	2.922413
C	-6.391191	2.502131	-1.206373
C	7.175936	1.069161	-2.548401
C	5.923565	2.777342	1.488762
H	-2.002244	-2.753595	1.960617
H	2.177366	-3.432988	-1.873220
H	-0.546386	-0.891761	-1.619186
H	1.219795	-1.079803	1.583408
H	-3.738658	-1.038197	2.156743
H	4.360340	-2.299314	-2.032681
H	-2.282497	0.840676	-1.415630
H	3.380601	0.056393	1.415506
H	-7.277209	-0.408212	2.704469
H	-7.752790	1.306876	2.651439
H	-6.748703	0.702227	3.984428
H	-7.162397	1.854059	-1.621285
H	-6.721060	3.535790	-1.262911
H	-5.471467	2.389114	-1.780634
H	6.778373	0.140840	-2.958701
H	6.712485	1.917953	-3.050546
H	8.250140	1.099132	-2.708755
H	6.780739	3.276168	1.037131
H	5.017661	3.344816	1.277098
H	6.068415	2.719731	2.563989

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	1.771487
S1	C12	1.771208
S2	P4	1.914741
S3	P5	1.915288
P4	O9	1.591623
P4	O8	1.591522
P4	O6	1.617143
P5	O11	1.591855
P5	O10	1.591791
P5	O7	1.617750
O6	C14	1.377414
O7	C15	1.378276
O8	C24	1.433535
O9	C25	1.432988
O10	C26	1.433362
O11	C27	1.433594
C12	C18	1.392565
C12	C16	1.389128
C13	C19	1.392249
C13	C17	1.389766
C14	C20	1.385030
C14	C22	1.387582
C15	C23	1.388429
C15	C21	1.383572
C16	C20	1.387946
C16	H28	1.082087
C17	C21	1.387216
C17	H29	1.082063
C18	H30	1.082370
C18	C22	1.383600
C19	C23	1.384054
C19	H31	1.082207
C20	H32	1.081914
C21	H33	1.082197
C22	H34	1.082347
C23	H35	1.082186
C24	H37	1.089700
C24	H38	1.086495
C24	H36	1.089771
C25	H41	1.090156
C25	H40	1.086490
C25	H39	1.089453
C26	H42	1.090038
C26	H44	1.086520
C26	H43	1.089672
C27	H45	1.089745
C27	H47	1.086468
C27	H46	1.089720

Solvation input


CPCM Dielectric	-0.03651638Eh
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	-2950.72173929	Eh
Nuclear Repulsion	3268.62812770	Eh
Electronic Energy	-6219.34986699	Eh
One Electron Energy	-10569.24242068	Eh
Two Electron Energy	4349.89255369	Eh
Potential Energy	-5893.28072981	Eh
Kinetic Energy	2942.55899051	Eh
Virial Ratio	2.00277403
Dispersion correction	-0.023092715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.07292	-0.41482	0.65811
y	8.89242	-7.44306	1.44936
z	0.76434	-0.44528	0.31906
μ [Debye]			4.12646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72173929	Eh
Final Single Point Energy	-2950.74483201
CPCM Dielectric	-0.03651638	Eh
Nuclear Repulsion	3268.6281277	Eh
Dispersion correction	-0.023092715	Eh

Report data

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