Temephos_CONF448_water

Title:	Temephos_CONF448_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392088
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_CONF448_water
S	0.149329	-3.222162	0.084760
S	-4.754784	1.091093	2.738216
S	3.889175	1.990206	-2.110843
P	-5.543657	0.819676	1.013719
P	5.397690	1.097361	-1.347997
O	-4.544533	0.365172	-0.170687
O	5.046727	0.072647	-0.135159
O	-6.255175	2.068152	0.328129
O	-6.667261	-0.300706	0.877245
O	6.219653	0.257162	-2.412829
O	6.534574	1.962259	-0.647077
C	-1.202144	-2.080962	0.055629
C	1.570422	-2.174571	-0.011041
C	-3.447979	-0.456270	-0.036002
C	3.887040	-0.672402	-0.124719
C	-2.350554	-2.426366	0.760106
C	2.563637	-2.492081	-0.929702
C	-1.187953	-0.909716	-0.697088
C	1.747029	-1.098417	0.855720
C	-3.482206	-1.626430	0.704658
C	3.733855	-1.748185	-0.981515
C	-2.301565	-0.088038	-0.724740
C	2.896904	-0.332280	0.784847
C	-5.687036	3.381760	0.413680
C	-7.745931	-0.366256	1.819726
C	7.414649	-0.470206	-2.082350
C	6.201975	2.950563	0.336806
H	-2.376737	-3.328286	1.358083
H	2.429930	-3.319269	-1.614330
H	-0.309520	-0.623466	-1.260354
H	0.984809	-0.846809	1.581443
H	-4.372893	-1.934092	1.236035
H	4.510618	-2.008165	-1.689345
H	-2.286585	0.827808	-1.301298
H	3.034383	0.512684	1.446778
H	-6.375470	4.049901	-0.096126
H	-4.715645	3.422968	-0.078834
H	-5.582733	3.695693	1.451759
H	-8.377507	0.519326	1.753736
H	-8.331431	-1.243739	1.560450
H	-7.370338	-0.471474	2.837445
H	7.573346	-1.182845	-2.886824
H	8.266664	0.205195	-2.026713
H	7.315075	-1.013701	-1.143568
H	5.860423	2.481497	1.259126
H	7.109741	3.514067	0.533292
H	5.432469	3.628259	-0.033370

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	1.768087
S1	C12	1.769086
S2	P4	1.915692
S3	P5	1.911733
P4	O9	1.592598
P4	O8	1.592163
P4	O6	1.614819
P5	O7	1.626096
P5	O10	1.586009
P5	O11	1.591176
O6	C14	1.376713
O7	C15	1.378434
O8	C24	1.433760
O9	C25	1.433909
O10	C26	1.437462
O11	C27	1.433664
C12	C16	1.390840
C12	C18	1.392337
C13	C19	1.393044
C13	C17	1.389686
C14	C20	1.385288
C14	C22	1.387163
C15	C23	1.386853
C15	C21	1.383790
C16	H28	1.082461
C16	C20	1.386942
C17	C21	1.387615
C17	H29	1.082050
C18	H30	1.082059
C18	C22	1.384215
C19	C23	1.383547
C19	H31	1.082109
C20	H32	1.081823
C21	H33	1.082577
C22	H34	1.082320
C23	H35	1.082136
C24	H38	1.089514
C24	H36	1.086396
C24	H37	1.089894
C25	H41	1.089905
C25	H40	1.086283
C25	H39	1.089724
C26	H44	1.089318
C26	H42	1.086378
C26	H43	1.088665
C27	H45	1.089658
C27	H46	1.086362
C27	H47	1.090157

Solvation input


CPCM Dielectric	-0.03843517Eh
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	-2950.72197442	Eh
Nuclear Repulsion	3275.56459662	Eh
Electronic Energy	-6226.28657104	Eh
One Electron Energy	-10582.95894000	Eh
Two Electron Energy	4356.67236896	Eh
Potential Energy	-5893.27913293	Eh
Kinetic Energy	2942.55715851	Eh
Virial Ratio	2.00277473
Dispersion correction	-0.023608654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.00124	-1.17963	0.82162
y	4.62876	-4.40071	0.22805
z	3.59002	-2.79067	0.79935
μ [Debye]			2.97077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72197442	Eh
Final Single Point Energy	-2950.74558307
CPCM Dielectric	-0.03843517	Eh
Nuclear Repulsion	3275.56459662	Eh
Dispersion correction	-0.023608654	Eh

Report data

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