Temephos_CONF91_water

Title:	Temephos_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391892
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_CONF91_water
S	-0.024807	-3.950278	0.123573
S	-3.301779	1.894731	-1.219452
S	4.393093	1.187772	1.830402
P	-4.587601	1.339572	0.084955
P	4.608063	1.140868	-0.072930
O	-4.626764	-0.242919	0.418284
O	4.562413	-0.319843	-0.770460
O	-6.121889	1.613805	-0.239666
O	-4.461928	1.937512	1.554927
O	3.524772	1.914076	-0.945249
O	5.976107	1.694133	-0.665125
C	-1.369668	-2.797526	0.199827
C	1.337107	-2.849161	-0.148447
C	-3.520934	-1.064237	0.347402
C	3.483463	-1.160778	-0.556806
C	-2.506204	-3.029606	-0.564526
C	1.327855	-1.955109	-1.216056
C	-1.322721	-1.694076	1.048066
C	2.438010	-2.906460	0.696584
C	-3.587380	-2.162373	-0.490465
C	2.395430	-1.097809	-1.415271
C	-2.392116	-0.818890	1.117193
C	3.521544	-2.063902	0.490028
C	-6.636846	1.413149	-1.562770
C	-4.287509	3.346779	1.756122
C	2.981782	3.169351	-0.514273
C	7.222042	1.495821	0.015274
H	-2.551355	-3.877641	-1.235188
H	0.482516	-1.916995	-1.890812
H	-0.448852	-1.508783	1.659126
H	2.451478	-3.595650	1.530594
H	-4.469866	-2.337464	-1.091917
H	2.386679	-0.401515	-2.243376
H	-2.348092	0.030390	1.786693
H	4.378742	-2.103809	1.148284
H	-6.495828	0.383045	-1.890900
H	-6.160492	2.089485	-2.271687
H	-7.700398	1.630089	-1.517031
H	-5.144380	3.906093	1.381414
H	-4.203179	3.497546	2.828531
H	-3.379177	3.700636	1.269303
H	2.262199	3.469337	-1.270993
H	2.474848	3.065828	0.444331
H	3.758870	3.929088	-0.436361
H	7.979098	2.000957	-0.577830
H	7.194330	1.932072	1.013065
H	7.468177	0.436863	0.085981

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	1.772361
S1	C12	1.772936
S2	P4	1.913901
S3	P5	1.916008
P4	O9	1.591899
P4	O8	1.592050
P4	O6	1.617690
P5	O10	1.591323
P5	O11	1.590076
P5	O7	1.619354
O6	C14	1.379292
O7	C15	1.384541
O8	C24	1.433893
O9	C25	1.434202
O10	C26	1.433978
O11	C27	1.433396
C12	C16	1.389176
C12	C18	1.392593
C13	C19	1.389010
C13	C17	1.392553
C14	C22	1.388165
C14	C20	1.382873
C15	C23	1.383092
C15	C21	1.387351
C16	H28	1.082123
C16	C20	1.387991
C17	H29	1.082288
C17	C21	1.383606
C18	H30	1.082301
C18	C22	1.383595
C19	H31	1.082006
C19	C23	1.388026
C20	H32	1.082212
C21	H33	1.081970
C22	H34	1.082333
C23	H35	1.081518
C24	H36	1.090261
C24	H37	1.089453
C24	H38	1.086415
C25	H41	1.089621
C25	H40	1.086234
C25	H39	1.089709
C26	H44	1.089558
C26	H42	1.086470
C26	H43	1.089321
C27	H47	1.089483
C27	H46	1.089344
C27	H45	1.086310

Solvation input


CPCM Dielectric	-0.03476916Eh
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	-2950.72103723	Eh
Nuclear Repulsion	3368.25523106	Eh
Electronic Energy	-6318.97626829	Eh
One Electron Energy	-10768.66255929	Eh
Two Electron Energy	4449.68629100	Eh
Potential Energy	-5893.29723530	Eh
Kinetic Energy	2942.57619807	Eh
Virial Ratio	2.00276793
Dispersion correction	-0.023588549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.12639	1.58161	-0.54478
y	11.39595	-9.96765	1.42830
z	-1.33921	0.92999	-0.40921
μ [Debye]			4.02238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72103723	Eh
Final Single Point Energy	-2950.74462578
CPCM Dielectric	-0.03476916	Eh
Nuclear Repulsion	3368.25523106	Eh
Dispersion correction	-0.023588549	Eh

Report data

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