Temephos_CONF684_water

Title:	Temephos_CONF684_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391963
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_CONF684_water
S	0.014559	-2.454878	1.100645
S	-5.426801	1.534875	2.148972
S	6.650070	-1.161306	-0.460478
P	-6.099272	0.716705	0.555667
P	6.036958	0.634566	-0.712262
O	-4.971784	0.281319	-0.531882
O	4.458520	0.819814	-1.012760
O	-7.066507	1.559985	-0.386162
O	-6.952333	-0.589297	0.850376
O	6.215139	1.655757	0.495154
O	6.657180	1.455916	-1.926100
C	-1.439822	-1.591349	0.578709
C	1.323087	-1.446407	0.467096
C	-3.805235	-0.344867	-0.136233
C	3.452847	0.042135	-0.486161
C	-2.578326	-2.346941	0.315035
C	1.427244	-1.168078	-0.893635
C	-1.496296	-0.203676	0.480972
C	2.295506	-0.977423	1.340924
C	-3.769073	-1.724281	-0.028690
C	2.486843	-0.417797	-1.370392
C	-2.677304	0.420192	0.114824
C	3.370592	-0.237929	0.867732
C	-6.697740	2.865069	-0.849297
C	-7.604207	-1.337950	-0.191040
C	7.456326	1.754468	1.205976
C	6.838011	0.853242	-3.213540
H	-2.544725	-3.427531	0.371330
H	0.681932	-1.535238	-1.586920
H	-0.623887	0.401239	0.689775
H	2.219361	-1.177205	2.401493
H	-4.650428	-2.317285	-0.237485
H	2.568524	-0.195778	-2.426392
H	-2.719724	1.497926	0.030975
H	4.108271	0.134191	1.566022
H	-7.570465	3.277269	-1.347754
H	-5.871932	2.809180	-1.557936
H	-6.420606	3.511750	-0.016659
H	-6.971257	-1.453993	-1.069943
H	-7.816093	-2.320480	0.221381
H	-8.538955	-0.857370	-0.474832
H	7.287045	2.441855	2.029924
H	7.759472	0.785716	1.602029
H	8.243200	2.149389	0.564127
H	7.505459	-0.005688	-3.152455
H	5.884122	0.544821	-3.641030
H	7.285444	1.611772	-3.849650

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	1.769362
S1	C12	1.770120
S2	P4	1.913175
S3	P5	1.914277
P4	O6	1.625901
P4	O8	1.591762
P4	O9	1.587516
P5	O10	1.591362
P5	O11	1.591444
P5	O7	1.617431
O6	C14	1.381841
O7	C15	1.376034
O8	C24	1.433083
O9	C25	1.438738
O10	C26	1.433721
O11	C27	1.432975
C12	C18	1.392257
C12	C16	1.391630
C13	C19	1.388928
C13	C17	1.392805
C14	C20	1.384072
C14	C22	1.385847
C15	C23	1.385001
C15	C21	1.388008
C16	C20	1.386986
C16	H28	1.082577
C17	C21	1.383101
C17	H29	1.082100
C18	C22	1.384939
C18	H30	1.081951
C19	C23	1.388010
C19	H31	1.081905
C20	H32	1.082606
C21	H33	1.082174
C22	H34	1.081823
C23	H35	1.081782
C24	H38	1.090085
C24	H37	1.089611
C24	H36	1.086286
C25	H39	1.089294
C25	H41	1.088691
C25	H40	1.086440
C26	H44	1.089543
C26	H43	1.089604
C26	H42	1.086300
C27	H47	1.086370
C27	H46	1.089851
C27	H45	1.089486

Solvation input


CPCM Dielectric	-0.04002255Eh
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	-2950.72208727	Eh
Nuclear Repulsion	3239.92196445	Eh
Electronic Energy	-6190.64405172	Eh
One Electron Energy	-10511.43579487	Eh
Two Electron Energy	4320.79174314	Eh
Potential Energy	-5893.27114608	Eh
Kinetic Energy	2942.54905881	Eh
Virial Ratio	2.00277753
Dispersion correction	-0.023579293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.04037	-0.00294	0.03743
y	4.67473	-3.87371	0.80102
z	-9.71806	7.11792	-2.60014
μ [Debye]			6.91619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72208727	Eh
Final Single Point Energy	-2950.74566657
CPCM Dielectric	-0.04002255	Eh
Nuclear Repulsion	3239.92196445	Eh
Dispersion correction	-0.023579293	Eh

Report data

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