Temephos_CONF694_water

Title:	Temephos_CONF694_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391961
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_CONF694_water
S	0.013295	-2.411571	1.003923
S	-5.737917	1.116296	2.402281
S	6.540486	-1.256627	-0.974576
P	-6.187828	0.633120	0.606421
P	6.086906	0.590416	-0.753006
O	-4.930390	0.505228	-0.415288
O	4.513444	0.957260	-0.830162
O	-7.113898	1.612217	-0.240221
O	-6.969365	-0.745276	0.520075
O	6.477400	1.287287	0.623679
O	6.672190	1.622330	-1.815955
C	-1.430633	-1.494001	0.552485
C	1.331418	-1.368021	0.452798
C	-3.778988	-0.169598	-0.063149
C	3.492998	0.148519	-0.381199
C	-2.518251	-2.197805	0.047568
C	1.355330	-0.833521	-0.833015
C	-1.528892	-0.118791	0.749951
C	2.400649	-1.140714	1.310519
C	-3.702429	-1.538851	-0.248172
C	2.431430	-0.069265	-1.247761
C	-2.700610	0.547053	0.433494
C	3.490688	-0.388923	0.895176
C	-6.772557	2.995632	-0.400979
C	-7.489585	-1.262795	-0.717832
C	7.770255	1.092892	1.213111
C	6.677884	1.309615	-3.215504
H	-2.447693	-3.263818	-0.125642
H	0.537124	-1.011982	-1.518376
H	-0.694084	0.440988	1.150964
H	2.388730	-1.539588	2.316349
H	-4.543335	-2.089864	-0.649451
H	2.450327	0.351918	-2.244592
H	-2.775714	1.616912	0.575985
H	4.304516	-0.206429	1.584330
H	-6.522846	3.453356	0.556604
H	-7.647794	3.488804	-0.814295
H	-5.935431	3.109965	-1.088647
H	-6.791023	-1.131077	-1.543458
H	-7.655040	-2.325297	-0.562961
H	-8.435968	-0.781973	-0.959484
H	7.971248	0.034147	1.375306
H	8.554084	1.521869	0.588786
H	7.753158	1.606799	2.170399
H	5.663161	1.189223	-3.596085
H	7.151234	2.148459	-3.718888
H	7.249773	0.402553	-3.409875

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	1.769232
S1	C12	1.769367
S2	P4	1.913372
S3	P5	1.914784
P4	O6	1.625237
P4	O8	1.591552
P4	O9	1.586894
P5	O7	1.617501
P5	O10	1.591658
P5	O11	1.592879
O6	C14	1.380260
O7	C15	1.377294
O8	C24	1.433943
O9	C25	1.439051
O10	C26	1.434118
O11	C27	1.434071
C12	C18	1.392785
C12	C16	1.390394
C13	C19	1.389463
C13	C17	1.392687
C14	C20	1.383817
C14	C22	1.386774
C15	C21	1.387547
C15	C23	1.384912
C16	C20	1.387069
C16	H28	1.082296
C17	C21	1.383507
C17	H29	1.082141
C18	C22	1.384347
C18	H30	1.082159
C19	C23	1.387762
C19	H31	1.082098
C20	H32	1.082480
C21	H33	1.082324
C22	H34	1.081916
C23	H35	1.081921
C24	H38	1.089376
C24	H37	1.086319
C24	H36	1.090336
C25	H39	1.089494
C25	H41	1.088681
C25	H40	1.086403
C26	H44	1.086643
C26	H43	1.090042
C26	H42	1.089792
C27	H46	1.086791
C27	H47	1.089770
C27	H45	1.090412

Solvation input


CPCM Dielectric	-0.04024113Eh
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	-2950.72217108	Eh
Nuclear Repulsion	3235.47315179	Eh
Electronic Energy	-6186.19532288	Eh
One Electron Energy	-10502.47823068	Eh
Two Electron Energy	4316.28290780	Eh
Potential Energy	-5893.26568058	Eh
Kinetic Energy	2942.54350949	Eh
Virial Ratio	2.00277945
Dispersion correction	-0.023582762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93729	-0.78047	0.15681
y	5.89194	-4.67194	1.22000
z	-9.68847	7.17309	-2.51538
μ [Debye]			7.11709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72217108	Eh
Final Single Point Energy	-2950.74575385
CPCM Dielectric	-0.04024113	Eh
Nuclear Repulsion	3235.47315179	Eh
Dispersion correction	-0.023582762	Eh

Report data

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