Temephos_CONF517_water

Title:	Temephos_CONF517_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392051
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_CONF517_water
S	-0.009489	-2.664431	-0.470003
S	-6.858876	-0.932641	0.023373
S	6.826651	-1.060686	-0.211082
P	-6.023735	0.791444	0.016952
P	6.060391	0.632182	0.256457
O	-4.576971	0.899370	0.729965
O	4.637590	0.999887	-0.421341
O	-6.786266	1.974796	0.759860
O	-5.695660	1.434879	-1.401761
O	5.729538	0.884041	1.792032
O	6.892616	1.934870	-0.124387
C	-1.364118	-1.577522	-0.120801
C	1.364820	-1.546483	-0.439891
C	-3.535054	0.046244	0.415720
C	3.572027	0.118159	-0.406488
C	-1.545025	-0.395794	-0.834806
C	1.543801	-0.644884	0.606151
C	-2.285123	-1.943377	0.853465
C	2.306242	-1.614801	-1.460529
C	-2.626063	0.423836	-0.561410
C	2.642929	0.196391	0.620325
C	-3.383375	-1.136424	1.117282
C	3.421500	-0.788927	-1.440371
C	-7.520505	1.750996	1.969948
C	-6.642030	1.370445	-2.477174
C	6.562769	0.358514	2.833658
C	7.561585	2.038794	-1.388222
H	-0.839937	-0.105640	-1.602718
H	0.824126	-0.589173	1.412504
H	-2.147105	-2.853867	1.421715
H	2.171878	-2.304922	-2.283185
H	-2.755721	1.351675	-1.102727
H	2.771098	0.910259	1.423291
H	-4.094611	-1.414862	1.883133
H	4.148499	-0.835143	-2.240042
H	-6.859488	1.441992	2.779223
H	-8.295081	0.998954	1.824465
H	-7.984142	2.698926	2.228507
H	-7.548337	1.924698	-2.235002
H	-6.162093	1.826360	-3.338546
H	-6.897848	0.337530	-2.711392
H	6.635695	-0.726101	2.765208
H	7.560371	0.794868	2.797036
H	6.087554	0.628997	3.772413
H	8.077688	2.994696	-1.387101
H	8.288660	1.236773	-1.512152
H	6.850096	2.016041	-2.213464

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	1.771846
S1	C12	1.771534
S2	P4	1.915717
S3	P5	1.916129
P4	O6	1.616528
P4	O9	1.591976
P4	O8	1.591756
P5	O11	1.592054
P5	O10	1.590876
P5	O7	1.618326
O6	C14	1.382811
O7	C15	1.383145
O8	C24	1.433006
O9	C25	1.433974
O10	C26	1.433680
O11	C27	1.433736
C12	C16	1.392484
C12	C18	1.389710
C13	C19	1.390196
C13	C17	1.392522
C14	C22	1.383438
C14	C20	1.386948
C15	C21	1.386971
C15	C23	1.383610
C16	H28	1.082140
C16	C20	1.383901
C17	C21	1.384206
C17	H29	1.082239
C18	C22	1.388139
C18	H30	1.082104
C19	C23	1.387903
C19	H31	1.082166
C20	H32	1.081998
C21	H33	1.082030
C22	H34	1.081625
C23	H35	1.081729
C24	H36	1.089657
C24	H38	1.086454
C24	H37	1.089358
C25	H40	1.086352
C25	H39	1.089604
C25	H41	1.089594
C26	H43	1.089475
C26	H44	1.086394
C26	H42	1.089217
C27	H45	1.086330
C27	H46	1.089603
C27	H47	1.089843

Solvation input


CPCM Dielectric	-0.03425242Eh
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	-2950.72133480	Eh
Nuclear Repulsion	3238.15306574	Eh
Electronic Energy	-6188.87440054	Eh
One Electron Energy	-10508.20473687	Eh
Two Electron Energy	4319.33033633	Eh
Potential Energy	-5893.28338020	Eh
Kinetic Energy	2942.56204540	Eh
Virial Ratio	2.00277285
Dispersion correction	-0.022866200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.32278	0.23773	-0.08505
y	8.85669	-6.78877	2.06793
z	1.30401	-1.00482	0.29920
μ [Debye]			5.31538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7213348	Eh
Final Single Point Energy	-2950.744201
CPCM Dielectric	-0.03425242	Eh
Nuclear Repulsion	3238.15306574	Eh
Dispersion correction	-0.022866200	Eh

Report data

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