Temephos_CONF512_water

Title:	Temephos_CONF512_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392055
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_CONF512_water
S	-0.007584	-2.982212	1.003379
S	-4.061807	2.395505	0.201248
S	6.261299	-0.001413	0.917780
P	-5.510549	1.149843	0.293566
P	5.648872	0.783479	-0.718190
O	-5.164960	-0.354636	-0.220451
O	4.047386	0.873173	-0.915333
O	-6.821233	1.433836	-0.562989
O	-6.086713	0.992217	1.763545
O	6.059931	2.293357	-1.005547
O	6.064523	0.077560	-2.084748
C	-1.528277	-2.153434	0.629474
C	1.195811	-1.815641	0.430747
C	-3.954037	-0.946227	0.079236
C	3.143996	-0.055628	-0.445259
C	-2.534026	-2.139238	1.588672
C	2.258932	-2.274662	-0.337275
C	-1.752094	-1.571415	-0.616035
C	1.124485	-0.467571	0.772787
C	-3.756484	-1.542200	1.312569
C	3.242831	-1.397763	-0.771425
C	-2.958055	-0.949228	-0.885571
C	2.093755	0.414677	0.329683
C	-6.744906	1.679493	-1.972931
C	-7.200357	0.139085	2.076182
C	6.062303	3.275379	0.037087
C	7.423040	-0.319232	-2.316362
H	-2.368582	-2.582379	2.562082
H	2.321419	-3.318273	-0.616417
H	-0.981939	-1.588350	-1.376159
H	0.310588	-0.098504	1.383238
H	-4.540097	-1.539100	2.059702
H	4.053544	-1.764722	-1.387222
H	-3.131222	-0.484792	-1.847392
H	2.036510	1.464240	0.587569
H	-6.048818	2.489354	-2.191580
H	-7.741801	1.967656	-2.294182
H	-6.439187	0.781811	-2.509793
H	-7.136606	-0.820428	1.564130
H	-7.167157	-0.031599	3.148586
H	-8.137792	0.629346	1.818748
H	6.364052	4.212437	-0.422762
H	5.070056	3.393988	0.472468
H	6.773989	3.011221	0.818509
H	7.782110	-0.972048	-1.520786
H	7.431847	-0.862102	-3.257230
H	8.075071	0.550199	-2.396194

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	1.771145
S1	C12	1.771775
S2	P4	1.912864
S3	P5	1.915077
P4	O6	1.626992
P4	O9	1.586710
P4	O8	1.591299
P5	O10	1.590998
P5	O7	1.616066
P5	O11	1.593288
O6	C14	1.380625
O7	C15	1.378316
O8	C24	1.433217
O9	C25	1.437282
O10	C26	1.432291
O11	C27	1.434105
C12	C16	1.389890
C12	C18	1.392887
C13	C17	1.389527
C13	C19	1.392613
C14	C22	1.386666
C14	C20	1.383951
C15	C21	1.384731
C15	C23	1.387346
C16	C20	1.388197
C16	H28	1.082254
C17	H29	1.082104
C17	C21	1.387622
C18	C22	1.383513
C18	H30	1.082226
C19	H31	1.082261
C19	C23	1.383541
C20	H32	1.082713
C21	H33	1.082183
C22	H34	1.082029
C23	H35	1.082296
C24	H36	1.090055
C24	H38	1.089733
C24	H37	1.086296
C25	H40	1.086410
C25	H41	1.088767
C25	H39	1.089462
C26	H42	1.086550
C26	H43	1.090036
C26	H44	1.089448
C27	H46	1.086286
C27	H45	1.089973
C27	H47	1.089692

Solvation input


CPCM Dielectric	-0.03943930Eh
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	-2950.72231466	Eh
Nuclear Repulsion	3277.29072129	Eh
Electronic Energy	-6228.01303595	Eh
One Electron Energy	-10586.48583062	Eh
Two Electron Energy	4358.47279467	Eh
Potential Energy	-5893.27073000	Eh
Kinetic Energy	2942.54841534	Eh
Virial Ratio	2.00277783
Dispersion correction	-0.023843944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.25602	2.04097	-1.21505
y	2.20607	-2.46226	-0.25619
z	-4.79649	3.53581	-1.26068
μ [Debye]			4.49784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72231466	Eh
Final Single Point Energy	-2950.7461586
CPCM Dielectric	-0.0394393	Eh
Nuclear Repulsion	3277.29072129	Eh
Dispersion correction	-0.023843944	Eh

Report data

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