Temephos_CONF14_water

Title:	Temephos_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392209
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_CONF14_water
S	0.048671	-3.650122	0.710655
S	-3.501685	2.181463	0.433270
S	5.338820	0.967978	1.468613
P	-5.017699	1.097982	-0.008370
P	5.025763	1.189637	-0.407895
O	-4.923390	-0.462106	0.407817
O	4.355811	-0.061079	-1.183686
O	-5.405573	0.958715	-1.546261
O	-6.417478	1.497792	0.636671
O	4.040229	2.351923	-0.864908
O	6.296661	1.457760	-1.326582
C	-1.412447	-2.656228	0.601449
C	1.291714	-2.525878	0.139042
C	-3.740295	-1.169747	0.450725
C	3.330744	-0.843671	-0.701451
C	-2.250416	-2.559068	1.705183
C	2.295192	-3.004960	-0.695469
C	-1.756742	-2.013716	-0.584907
C	1.318481	-1.196231	0.546252
C	-3.420954	-1.816738	1.630756
C	3.324236	-2.169399	-1.101952
C	-2.914386	-1.260315	-0.661402
C	2.322070	-0.346621	0.113888
C	-5.500595	2.122540	-2.378849
C	-6.507413	1.880069	2.015923
C	4.088110	3.650548	-0.258726
C	7.521628	0.739628	-1.127878
H	-1.989704	-3.047828	2.634795
H	2.282012	-4.031739	-1.037185
H	-1.119315	-2.092912	-1.455774
H	0.549294	-0.804742	1.198990
H	-4.070966	-1.733862	2.492008
H	4.107827	-2.545456	-1.746830
H	-3.174889	-0.771538	-1.590996
H	2.297172	0.688543	0.425130
H	-4.561636	2.675601	-2.385672
H	-6.306650	2.776584	-2.046977
H	-5.716831	1.768404	-3.382602
H	-7.550682	2.116860	2.204846
H	-6.201198	1.064316	2.671179
H	-5.895729	2.758613	2.218772
H	3.259189	4.216194	-0.674828
H	3.970175	3.582208	0.822285
H	5.023795	4.157146	-0.493005
H	7.894828	0.876959	-0.113611
H	7.389122	-0.323422	-1.327659
H	8.237935	1.150189	-1.833977

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	1.770825
S1	C12	1.770485
S2	P4	1.915013
S3	P5	1.915312
P4	O8	1.592153
P4	O9	1.592265
P4	O6	1.617399
P5	O11	1.590930
P5	O10	1.590926
P5	O7	1.617089
O6	C14	1.379243
O7	C15	1.376867
O8	C24	1.434127
O9	C25	1.434071
O10	C26	1.433937
O11	C27	1.433786
C12	C16	1.389194
C12	C18	1.392408
C13	C19	1.390862
C13	C17	1.390286
C14	C20	1.383130
C14	C22	1.388220
C15	C23	1.388978
C15	C21	1.384918
C16	H28	1.082144
C16	C20	1.388075
C17	C21	1.386478
C17	H29	1.082229
C18	C22	1.383331
C18	H30	1.082125
C19	C23	1.384184
C19	H31	1.082118
C20	H32	1.082192
C21	H33	1.082267
C22	H34	1.082086
C23	H35	1.081229
C24	H36	1.089755
C24	H37	1.089788
C24	H38	1.086136
C25	H39	1.086357
C25	H41	1.089562
C25	H40	1.090221
C26	H44	1.089511
C26	H43	1.089570
C26	H42	1.086373
C27	H47	1.086385
C27	H45	1.089438
C27	H46	1.089746

Solvation input


CPCM Dielectric	-0.03563068Eh
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	-2950.72086647	Eh
Nuclear Repulsion	3315.72832987	Eh
Electronic Energy	-6266.44919635	Eh
One Electron Energy	-10663.50756057	Eh
Two Electron Energy	4397.05836422	Eh
Potential Energy	-5893.28678831	Eh
Kinetic Energy	2942.56592184	Eh
Virial Ratio	2.00277137
Dispersion correction	-0.023190568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.64767	0.97820	-0.66947
y	9.72452	-8.54779	1.17673
z	-3.03239	2.15617	-0.87622
μ [Debye]			4.09904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72086647	Eh
Final Single Point Energy	-2950.74405704
CPCM Dielectric	-0.03563068	Eh
Nuclear Repulsion	3315.72832987	Eh
Dispersion correction	-0.023190568	Eh

Report data

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