Temephos_CONF597_water

Title:	Temephos_CONF597_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392010
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_CONF597_water
S	0.072408	-2.648832	1.045524
S	-5.355041	2.200295	1.753238
S	5.465906	1.961020	0.639880
P	-5.886085	0.850697	0.505295
P	5.879709	0.828851	-0.848567
O	-4.778396	0.326213	-0.551921
O	4.639570	0.068309	-1.555056
O	-7.014295	1.361629	-0.487808
O	-6.361438	-0.546117	1.115388
O	6.551868	1.520681	-2.113526
O	6.849859	-0.406458	-0.594627
C	-1.351567	-1.719636	0.562330
C	1.400941	-1.777156	0.270020
C	-3.648212	-0.352756	-0.136064
C	3.593556	-0.540578	-0.898576
C	-2.471658	-2.415811	0.122456
C	2.619922	-1.730264	0.935133
C	-1.395433	-0.331653	0.665194
C	1.292225	-1.208872	-0.996440
C	-3.632129	-1.733785	-0.211599
C	3.724697	-1.130466	0.348704
C	-2.539945	0.357241	0.301744
C	2.378765	-0.571597	-1.568817
C	-7.593028	0.520047	-1.500121
C	-7.039600	-0.628025	2.375399
C	6.096109	2.796742	-2.584438
C	8.049956	-0.250539	0.176212
H	-2.444032	-3.493580	0.029352
H	2.723797	-2.162453	1.922153
H	-0.534985	0.221508	1.018369
H	0.358306	-1.246448	-1.541403
H	-4.501318	-2.275527	-0.560176
H	4.662731	-1.135853	0.885927
H	-2.566626	1.437021	0.357878
H	2.286438	-0.114976	-2.545712
H	-6.909000	0.401712	-2.338720
H	-8.493372	1.024014	-1.840478
H	-7.863647	-0.458103	-1.104995
H	-7.211055	-1.684145	2.564066
H	-6.426748	-0.213381	3.174844
H	-7.996726	-0.108703	2.343487
H	6.691912	3.032666	-3.461613
H	5.043833	2.760880	-2.866068
H	6.245682	3.565994	-1.827867
H	8.521436	-1.228431	0.213012
H	8.730263	0.458688	-0.294484
H	7.821863	0.079102	1.189224

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	1.768114
S1	C12	1.767650
S2	P4	1.913318
S3	P5	1.915337
P4	O8	1.587502
P4	O6	1.618569
P4	O9	1.596641
P5	O7	1.617249
P5	O10	1.590770
P5	O11	1.591121
O6	C14	1.382480
O7	C15	1.376900
O8	C24	1.438044
O9	C25	1.433262
O10	C26	1.434506
O11	C27	1.434830
C12	C16	1.390235
C12	C18	1.392481
C13	C17	1.389420
C13	C19	1.392367
C14	C20	1.383187
C14	C22	1.387093
C15	C23	1.387769
C15	C21	1.385956
C16	C20	1.386883
C16	H28	1.082136
C17	H29	1.082491
C17	C21	1.387150
C18	C22	1.384405
C18	H30	1.082169
C19	C23	1.383584
C19	H31	1.081943
C20	H32	1.081887
C21	H33	1.080993
C22	H34	1.081567
C23	H35	1.082290
C24	H37	1.086483
C24	H36	1.088644
C24	H38	1.089099
C25	H40	1.089325
C25	H39	1.086454
C25	H41	1.089405
C26	H44	1.089275
C26	H42	1.086314
C26	H43	1.089902
C27	H46	1.089668
C27	H47	1.089442
C27	H45	1.086241

Solvation input


CPCM Dielectric	-0.03738768Eh
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	-2950.72017617	Eh
Nuclear Repulsion	3246.97720450	Eh
Electronic Energy	-6197.69738066	Eh
One Electron Energy	-10525.67106960	Eh
Two Electron Energy	4327.97368894	Eh
Potential Energy	-5893.28623744	Eh
Kinetic Energy	2942.56606127	Eh
Virial Ratio	2.00277109
Dispersion correction	-0.023176333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.59482	1.17791	-0.41690
y	-2.86447	1.39466	-1.46981
z	-4.32863	2.84627	-1.48236
μ [Debye]			5.41082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72017617	Eh
Final Single Point Energy	-2950.7433525
CPCM Dielectric	-0.03738768	Eh
Nuclear Repulsion	3246.9772045	Eh
Dispersion correction	-0.023176333	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License