Temephos_CONF602_water

Title:	Temephos_CONF602_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392006
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_CONF602_water
S	-0.065079	-3.035549	0.335673
S	-6.879947	2.443663	0.507563
S	6.168222	0.322320	1.483237
P	-5.779988	0.945192	0.055280
P	5.766002	0.891991	-0.300530
O	-4.318361	1.065897	0.728293
O	4.828348	-0.081447	-1.187819
O	-5.397934	0.728021	-1.474843
O	-6.326008	-0.502438	0.449203
O	4.984874	2.265266	-0.483874
O	6.996313	1.081448	-1.290987
C	-1.318823	-1.788764	0.425235
C	1.372425	-2.098995	-0.099740
C	-3.350728	0.080208	0.597345
C	3.689753	-0.726827	-0.765250
C	-2.243023	-1.853970	1.461928
C	1.694944	-0.909847	0.545921
C	-1.429736	-0.786220	-0.535108
C	2.227154	-2.600218	-1.074860
C	-3.271918	-0.926162	1.543062
C	2.839476	-0.209392	0.203988
C	-2.437348	0.158213	-0.443023
C	3.394684	-1.924904	-1.395027
C	-6.414449	0.694428	-2.485495
C	-7.017206	-0.724002	1.684286
C	5.343556	3.431091	0.269645
C	8.053237	0.115374	-1.357535
H	-2.162449	-2.622294	2.219928
H	1.047821	-0.508794	1.314843
H	-0.726188	-0.728153	-1.355204
H	1.987698	-3.518632	-1.594973
H	-3.981384	-0.972687	2.359307
H	3.043565	0.728953	0.701056
H	-2.505244	0.951359	-1.175667
H	4.060170	-2.318436	-2.152264
H	-5.900845	0.653390	-3.441380
H	-7.032039	1.591540	-2.448072
H	-7.045019	-0.186976	-2.376665
H	-7.932431	-0.135788	1.727101
H	-7.266107	-1.780199	1.713556
H	-6.390100	-0.480826	2.540514
H	4.633908	4.206235	-0.004707
H	5.273570	3.240673	1.339749
H	6.351151	3.763026	0.022159
H	8.533064	-0.007363	-0.387189
H	7.682415	-0.848220	-1.706020
H	8.777189	0.498694	-2.070871

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	1.770067
S1	C12	1.770415
S2	P4	1.913083
S3	P5	1.915236
P4	O6	1.613651
P4	O8	1.591981
P4	O9	1.596542
P5	O11	1.590775
P5	O10	1.590491
P5	O7	1.616805
O6	C14	1.387459
O7	C15	1.375310
O8	C24	1.433823
O9	C25	1.432576
O10	C26	1.433733
O11	C27	1.433463
C12	C18	1.392715
C12	C16	1.390370
C13	C19	1.390196
C13	C17	1.391032
C14	C22	1.386619
C14	C20	1.383247
C15	C21	1.389292
C15	C23	1.385306
C16	C20	1.387817
C16	H28	1.082302
C17	C21	1.384741
C17	H29	1.082059
C18	H30	1.082085
C18	C22	1.384094
C19	C23	1.386248
C19	H31	1.082285
C20	H32	1.082480
C21	H33	1.081305
C22	H34	1.081877
C23	H35	1.082195
C24	H38	1.089190
C24	H36	1.085905
C24	H37	1.089783
C25	H41	1.088817
C25	H40	1.085523
C25	H39	1.088791
C26	H42	1.086148
C26	H44	1.089347
C26	H43	1.089165
C27	H45	1.089435
C27	H47	1.086227
C27	H46	1.089708

Solvation input


CPCM Dielectric	-0.03778222Eh
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	-2950.72117336	Eh
Nuclear Repulsion	3254.16337706	Eh
Electronic Energy	-6204.88455042	Eh
One Electron Energy	-10539.62026060	Eh
Two Electron Energy	4334.73571017	Eh
Potential Energy	-5893.27964012	Eh
Kinetic Energy	2942.55846675	Eh
Virial Ratio	2.00277402
Dispersion correction	-0.023273865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43144	-0.02150	0.40994
y	-0.19894	-0.47270	-0.67164
z	-4.11794	3.01678	-1.10115
μ [Debye]			3.44006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72117336	Eh
Final Single Point Energy	-2950.74444723
CPCM Dielectric	-0.03778222	Eh
Nuclear Repulsion	3254.16337706	Eh
Dispersion correction	-0.023273865	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License