Temephos_CONF867_water

Title:	Temephos_CONF867_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391905
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_CONF867_water
S	-0.042586	-3.662460	0.013602
S	-3.331484	2.478476	0.470514
S	6.430033	2.162300	0.125834
P	-4.840294	1.304151	0.396978
P	5.073784	0.974354	-0.513120
O	-4.697850	-0.046648	-0.483906
O	4.695490	-0.151342	0.582251
O	-6.107998	1.977507	-0.283193
O	-5.320272	0.671801	1.784195
O	3.689398	1.624796	-0.969058
O	5.419849	0.062477	-1.772328
C	-1.405045	-2.540769	-0.124123
C	1.338460	-2.566654	0.171985
C	-3.598628	-0.875534	-0.350913
C	3.575868	-0.958946	0.428371
C	-2.526066	-2.751174	0.669309
C	1.267504	-1.381666	0.900139
C	-1.398712	-1.501176	-1.051303
C	2.545408	-2.948354	-0.404210
C	-3.632980	-1.921231	0.553454
C	2.382223	-0.569566	1.015299
C	-2.488732	-0.655584	-1.153798
C	3.671778	-2.149252	-0.269934
C	-7.344861	1.270236	-0.482016
C	-5.382123	1.465164	2.976177
C	3.129655	2.761009	-0.299228
C	5.886463	0.653022	-2.992691
H	-2.540561	-3.555685	1.392882
H	0.343459	-1.077716	1.373911
H	-0.539373	-1.338864	-1.688613
H	2.615031	-3.865182	-0.975312
H	-4.506319	-2.090808	1.168900
H	2.323837	0.354980	1.575176
H	-2.483694	0.157318	-1.867468
H	4.608733	-2.456341	-0.714712
H	-8.109893	2.024339	-0.644292
H	-7.617323	0.672940	0.387476
H	-7.279524	0.629977	-1.360103
H	-4.399360	1.858549	3.233145
H	-6.086974	2.288489	2.866510
H	-5.724445	0.805497	3.768379
H	2.837533	2.514693	0.720737
H	3.834895	3.591044	-0.283385
H	2.248011	3.049150	-0.864605
H	5.086857	1.200893	-3.489962
H	6.727292	1.321979	-2.808085
H	6.213618	-0.163391	-3.630234

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	1.770075
S1	C12	1.770156
S2	P4	1.913362
S3	P5	1.912822
P4	O8	1.588431
P4	O9	1.598317
P4	O6	1.618921
P5	O11	1.592760
P5	O10	1.596082
P5	O7	1.615591
O6	C14	1.383123
O7	C15	1.389049
O8	C24	1.438608
O9	C25	1.433203
O10	C26	1.432817
O11	C27	1.433791
C12	C16	1.389422
C12	C18	1.393003
C13	C17	1.392638
C13	C19	1.390834
C14	C20	1.382947
C14	C22	1.387397
C15	C21	1.385962
C15	C23	1.383350
C16	H28	1.082130
C16	C20	1.388339
C17	C21	1.383968
C17	H29	1.081991
C18	H30	1.082115
C18	C22	1.383356
C19	C23	1.387553
C19	H31	1.082395
C20	H32	1.081781
C21	H33	1.082431
C22	H34	1.081739
C23	H35	1.081673
C24	H38	1.088686
C24	H36	1.086406
C24	H37	1.089502
C25	H39	1.089315
C25	H40	1.089360
C25	H41	1.086245
C26	H43	1.089299
C26	H42	1.089190
C26	H44	1.086265
C27	H45	1.089408
C27	H46	1.090218
C27	H47	1.086288

Solvation input


CPCM Dielectric	-0.03904389Eh
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	-2950.72074561	Eh
Nuclear Repulsion	3341.74736761	Eh
Electronic Energy	-6292.46811322	Eh
One Electron Energy	-10714.68377866	Eh
Two Electron Energy	4422.21566544	Eh
Potential Energy	-5893.26757163	Eh
Kinetic Energy	2942.54682602	Eh
Virial Ratio	2.00277784
Dispersion correction	-0.024177028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.29094	8.97559	-3.31535
y	3.62871	-4.06688	-0.43818
z	-1.32421	1.01061	-0.31360
μ [Debye]			8.53752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72074561	Eh
Final Single Point Energy	-2950.74492264
CPCM Dielectric	-0.03904389	Eh
Nuclear Repulsion	3341.74736761	Eh
Dispersion correction	-0.024177028	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License