Temephos_CONF831_water

Title:	Temephos_CONF831_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391915
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_CONF831_water
S	-0.013080	-3.101943	-0.838696
S	-6.305067	-0.398014	-1.212373
S	7.176020	1.434742	1.195399
P	-5.553199	0.944250	-0.069760
P	5.494009	1.003673	0.391757
O	-4.388654	0.457753	0.941893
O	5.088808	-0.529537	0.689407
O	-6.530816	1.671212	0.953212
O	-4.833615	2.175863	-0.777001
O	4.188101	1.766123	0.888089
O	5.378807	1.204847	-1.187925
C	-1.277038	-1.997119	-0.277812
C	1.472853	-2.256111	-0.382053
C	-3.359909	-0.360310	0.510571
C	3.871526	-1.071715	0.306656
C	-2.412011	-2.544964	0.310431
C	1.653239	-1.740799	0.899372
C	-1.192780	-0.620611	-0.468110
C	2.504338	-2.178916	-1.309821
C	-3.465159	-1.727313	0.692576
C	2.847051	-1.130520	1.239815
C	-2.229468	0.202643	-0.062501
C	3.715083	-1.593981	-0.964388
C	-7.444965	0.927655	1.768468
C	-5.417960	2.831325	-1.909815
C	4.129647	3.198927	0.887784
C	6.440004	0.808544	-2.064921
H	-2.481860	-3.612100	0.476226
H	0.862229	-1.807810	1.634904
H	-0.318594	-0.181073	-0.929988
H	2.370518	-2.570053	-2.309903
H	-4.349612	-2.151693	1.148554
H	2.989967	-0.729069	2.234484
H	-2.154714	1.273950	-0.194619
H	4.523736	-1.554625	-1.682721
H	-8.078003	0.281494	1.160956
H	-8.065441	1.655404	2.283482
H	-6.910016	0.327031	2.503548
H	-6.309769	3.385458	-1.619576
H	-4.671268	3.523715	-2.287518
H	-5.671709	2.115128	-2.690559
H	4.032792	3.581863	-0.127361
H	3.251118	3.476528	1.463276
H	5.014884	3.628781	1.357105
H	6.125258	1.071018	-3.070692
H	7.361282	1.338253	-1.825223
H	6.614902	-0.265739	-2.014111

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	1.769732
S1	C12	1.769976
S2	P4	1.916388
S3	P5	1.913327
P4	O8	1.590811
P4	O6	1.617494
P4	O9	1.592125
P5	O10	1.591562
P5	O11	1.596602
P5	O7	1.613542
O6	C14	1.383323
O7	C15	1.386445
O8	C24	1.432895
O9	C25	1.433303
O10	C26	1.433996
O11	C27	1.432591
C12	C16	1.390801
C12	C18	1.392152
C13	C19	1.389487
C13	C17	1.392888
C14	C20	1.383076
C14	C22	1.386804
C15	C21	1.387009
C15	C23	1.383036
C16	C20	1.386978
C16	H28	1.082195
C17	C21	1.383304
C17	H29	1.082217
C18	H30	1.082001
C18	C22	1.384553
C19	C23	1.388300
C19	H31	1.082155
C20	H32	1.081791
C21	H33	1.082106
C22	H34	1.082008
C23	H35	1.082345
C24	H38	1.089616
C24	H37	1.086208
C24	H36	1.089648
C25	H40	1.086100
C25	H39	1.089323
C25	H41	1.089444
C26	H43	1.086309
C26	H44	1.090267
C26	H42	1.089284
C27	H47	1.089612
C27	H45	1.086063
C27	H46	1.089403

Solvation input


CPCM Dielectric	-0.03784903Eh
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	-2950.72184304	Eh
Nuclear Repulsion	3282.44646803	Eh
Electronic Energy	-6233.16831106	Eh
One Electron Energy	-10596.06485938	Eh
Two Electron Energy	4362.89654832	Eh
Potential Energy	-5893.28486890	Eh
Kinetic Energy	2942.56302586	Eh
Virial Ratio	2.00277269
Dispersion correction	-0.023476894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.49770	4.33614	-1.16157
y	10.27654	-8.72539	1.55116
z	-4.17043	3.42687	-0.74356
μ [Debye]			5.27581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72184304	Eh
Final Single Point Energy	-2950.74531993
CPCM Dielectric	-0.03784903	Eh
Nuclear Repulsion	3282.44646803	Eh
Dispersion correction	-0.023476894	Eh

Report data

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