Temephos_CONF449_water

Title:	Temephos_CONF449_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392087
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_CONF449_water
S	0.146835	-3.226975	0.079454
S	-4.752183	1.099129	2.735651
S	3.882160	1.980797	-2.107813
P	-5.540373	0.822570	1.011673
P	5.391876	1.094145	-1.340167
O	-4.539553	0.370652	-0.172372
O	5.041186	0.074565	-0.122756
O	-6.256465	2.067453	0.324411
O	-6.659468	-0.302423	0.876750
O	6.215833	0.249694	-2.400135
O	6.526940	1.964392	-0.643125
C	-1.203161	-2.083975	0.050852
C	1.568705	-2.179684	-0.008825
C	-3.445325	-0.453991	-0.038708
C	3.883706	-0.674218	-0.114313
C	-2.350872	-2.425522	0.758139
C	2.567224	-2.498101	-0.921388
C	-1.187939	-0.914191	-0.704195
C	1.739801	-1.101842	0.856926
C	-3.480790	-1.622948	0.703820
C	3.736631	-1.752639	-0.968905
C	-2.299517	-0.089875	-0.730796
C	2.888847	-0.334084	0.790026
C	-5.694130	3.383614	0.408349
C	-7.735097	-0.375679	1.822090
C	7.413581	-0.471344	-2.065860
C	6.192426	2.960989	0.331763
H	-2.377831	-3.326253	1.357853
H	2.438174	-3.326808	-1.605100
H	-0.310042	-0.631108	-1.269903
H	0.973664	-0.849647	1.578303
H	-4.370856	-1.927959	1.237707
H	4.517125	-2.013195	-1.672397
H	-2.283637	0.824857	-1.309087
H	3.021614	0.512654	1.450650
H	-4.724160	3.429017	-0.086554
H	-5.588737	3.698276	1.446096
H	-6.386877	4.048459	-0.099916
H	-8.372262	0.506074	1.758908
H	-8.315854	-1.256463	1.563304
H	-7.356113	-0.479874	2.838649
H	7.575388	-1.187063	-2.866965
H	8.262921	0.207659	-2.013102
H	7.315783	-1.010835	-1.124575
H	5.425724	3.637196	-0.046821
H	5.846355	2.499840	1.256380
H	7.100579	3.524173	0.527358

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	1.768142
S1	C12	1.769112
S2	P4	1.915680
S3	P5	1.911720
P4	O9	1.592541
P4	O8	1.592121
P4	O6	1.614879
P5	O7	1.626228
P5	O10	1.586044
P5	O11	1.591090
O6	C14	1.376676
O7	C15	1.378589
O8	C24	1.433718
O9	C25	1.433880
O10	C26	1.437441
O11	C27	1.433706
C12	C16	1.390737
C12	C18	1.392380
C13	C19	1.393033
C13	C17	1.389677
C14	C20	1.385304
C14	C22	1.387243
C15	C23	1.386818
C15	C21	1.383817
C16	H28	1.082451
C16	C20	1.387008
C17	C21	1.387618
C17	H29	1.082068
C18	H30	1.082065
C18	C22	1.384128
C19	C23	1.383559
C19	H31	1.082106
C20	H32	1.081797
C21	H33	1.082572
C22	H34	1.082316
C23	H35	1.082135
C24	H37	1.089513
C24	H38	1.086393
C24	H36	1.089877
C25	H41	1.089898
C25	H40	1.086292
C25	H39	1.089706
C26	H44	1.089327
C26	H42	1.086372
C26	H43	1.088672
C27	H46	1.089651
C27	H47	1.086359
C27	H45	1.090144

Solvation input


CPCM Dielectric	-0.03840306Eh
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	-2950.72196650	Eh
Nuclear Repulsion	3276.27054919	Eh
Electronic Energy	-6226.99251569	Eh
One Electron Energy	-10584.37856361	Eh
Two Electron Energy	4357.38604792	Eh
Potential Energy	-5893.27922010	Eh
Kinetic Energy	2942.55725360	Eh
Virial Ratio	2.00277470
Dispersion correction	-0.023613292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.99985	-1.18507	0.81478
y	4.64143	-4.40677	0.23466
z	3.59018	-2.78826	0.80192
μ [Debye]			2.96640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7219665	Eh
Final Single Point Energy	-2950.74557979
CPCM Dielectric	-0.03840306	Eh
Nuclear Repulsion	3276.27054919	Eh
Dispersion correction	-0.023613292	Eh

Report data

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