Temephos_CONF528_water

Title:	Temephos_CONF528_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392041
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_CONF528_water
S	0.000362	-3.231440	-0.180503
S	-5.302590	0.526794	3.105553
S	4.710720	1.260662	-2.814848
P	-5.491505	0.784595	1.215297
P	5.491939	1.058837	-1.077996
O	-5.218045	-0.507650	0.279733
O	4.499950	0.590547	0.107092
O	-4.603793	1.949284	0.582683
O	-6.938983	1.084654	0.632809
O	6.664234	-0.005051	-0.908347
O	6.144036	2.349573	-0.412221
C	-1.495369	-2.309106	0.003391
C	1.278019	-2.011933	-0.144167
C	-3.960663	-1.080550	0.216394
C	3.444006	-0.283196	-0.032059
C	-2.389279	-2.703525	0.991463
C	2.478128	-2.342943	-0.766813
C	-1.843471	-1.287609	-0.877617
C	1.171765	-0.801710	0.533910
C	-3.631586	-2.094714	1.096983
C	3.568332	-1.489961	-0.701175
C	-3.070541	-0.657775	-0.761327
C	2.247592	0.070489	0.571149
C	-3.394501	2.436155	1.178729
C	-7.755083	2.097613	1.235202
C	7.722298	-0.077328	-1.875113
C	5.518334	3.634308	-0.527529
H	-2.123421	-3.490986	1.684090
H	2.577551	-3.275987	-1.306895
H	-1.160372	-0.979955	-1.658372
H	0.254154	-0.523677	1.035103
H	-4.334900	-2.414606	1.853591
H	4.497852	-1.786682	-1.168349
H	-3.344347	0.132413	-1.447910
H	2.160114	1.015522	1.091314
H	-2.566201	1.757578	0.978982
H	-3.507404	2.563607	2.254024
H	-3.189993	3.400106	0.721886
H	-7.244769	3.060635	1.256737
H	-8.645489	2.182289	0.618730
H	-8.041825	1.814425	2.247425
H	8.267396	0.864304	-1.934581
H	8.395693	-0.859265	-1.536436
H	7.332082	-0.336474	-2.858578
H	4.516700	3.627826	-0.097963
H	6.139380	4.330947	0.028335
H	5.465876	3.949629	-1.568769

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	1.766614
S1	C12	1.766841
S2	P4	1.917086
S3	P5	1.915122
P4	O8	1.595222
P4	O9	1.588874
P4	O6	1.618628
P5	O10	1.592141
P5	O11	1.592007
P5	O7	1.614860
O6	C14	1.383198
O7	C15	1.377609
O8	C24	1.433423
O9	C25	1.433521
O10	C26	1.435047
O11	C27	1.433647
C12	C18	1.393128
C12	C16	1.389578
C13	C17	1.391947
C13	C19	1.391301
C14	C20	1.382844
C14	C22	1.388162
C15	C21	1.385444
C15	C23	1.385770
C16	C20	1.387484
C16	H28	1.081900
C17	C21	1.385796
C17	H29	1.082656
C18	H30	1.082060
C18	C22	1.384166
C19	H31	1.081900
C19	C23	1.385468
C20	H32	1.081405
C21	H33	1.081805
C22	H34	1.082018
C23	H35	1.082271
C24	H37	1.088692
C24	H38	1.086154
C24	H36	1.089241
C25	H39	1.090090
C25	H41	1.089501
C25	H40	1.086292
C26	H44	1.089325
C26	H43	1.086089
C26	H42	1.089651
C27	H47	1.089202
C27	H46	1.086273
C27	H45	1.089881

Solvation input


CPCM Dielectric	-0.03636137Eh
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	-2950.71986926	Eh
Nuclear Repulsion	3280.55131597	Eh
Electronic Energy	-6231.27118522	Eh
One Electron Energy	-10592.16548423	Eh
Two Electron Energy	4360.89429901	Eh
Potential Energy	-5893.28936297	Eh
Kinetic Energy	2942.56949371	Eh
Virial Ratio	2.00276982
Dispersion correction	-0.023628750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.35617	-4.37820	0.97797
y	12.34439	-10.33165	2.01274
z	-0.45758	0.34495	-0.11263
μ [Debye]			5.69511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71986926	Eh
Final Single Point Energy	-2950.74349801
CPCM Dielectric	-0.03636137	Eh
Nuclear Repulsion	3280.55131597	Eh
Dispersion correction	-0.023628750	Eh

Report data

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