Temephos_CONF788_water

Title:	Temephos_CONF788_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391928
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_CONF788_water
S	-0.040199	-3.121854	-0.928419
S	-6.674633	-0.759045	0.033471
S	4.921428	1.639702	-2.095000
P	-5.599334	0.680155	0.693038
P	5.416388	1.109958	-0.320748
O	-4.229511	0.298356	1.462395
O	5.133754	-0.433521	0.073788
O	-6.341482	1.529333	1.811332
O	-5.026098	1.702841	-0.393631
O	6.954235	1.228824	0.071457
O	4.700863	1.854855	0.890269
C	-1.258632	-2.061839	-0.206281
C	1.471511	-2.259047	-0.609902
C	-3.259187	-0.490810	0.873875
C	3.906101	-1.025146	-0.166214
C	-1.240270	-0.682008	-0.393853
C	1.737467	-1.660964	0.619173
C	-2.290191	-2.646452	0.519631
C	2.441521	-2.247061	-1.606352
C	-2.233798	0.108264	0.157631
C	2.947490	-1.024413	0.835749
C	-3.304253	-1.862209	1.050065
C	3.667867	-1.638009	-1.383303
C	-5.713321	2.631850	2.488782
C	-5.839411	2.168839	-1.477517
C	7.985143	0.810069	-0.832468
C	4.507519	3.275471	0.879322
H	-0.448365	-0.214000	-0.963467
H	1.000803	-1.678084	1.411611
H	-2.306077	-3.716084	0.683281
H	2.244283	-2.702761	-2.568104
H	-2.206411	1.182261	0.030306
H	3.151157	-0.555214	1.789335
H	-4.103831	-2.315897	1.619995
H	4.423712	-1.635155	-2.156964
H	-5.192833	3.290355	1.794360
H	-5.016805	2.270909	3.244063
H	-6.509401	3.189343	2.974390
H	-6.632020	2.823408	-1.116204
H	-5.184657	2.729514	-2.138744
H	-6.277085	1.334548	-2.024816
H	7.883604	1.302900	-1.799101
H	8.930210	1.097594	-0.380539
H	7.966683	-0.270598	-0.970935
H	3.892804	3.511080	1.743372
H	5.460202	3.797559	0.961535
H	3.993516	3.594593	-0.026881

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	1.769507
S1	C12	1.769094
S2	P4	1.913790
S3	P5	1.916660
P4	O8	1.588228
P4	O9	1.598542
P4	O6	1.616817
P5	O11	1.591669
P5	O10	1.591517
P5	O7	1.617983
O6	C14	1.382269
O7	C15	1.383746
O8	C24	1.438426
O9	C25	1.432983
O10	C26	1.433599
O11	C27	1.433754
C12	C18	1.390264
C12	C16	1.392643
C13	C19	1.390675
C13	C17	1.392502
C14	C22	1.383405
C14	C20	1.386837
C15	C21	1.386674
C15	C23	1.383352
C16	H28	1.081945
C16	C20	1.384111
C17	C21	1.384290
C17	H29	1.082093
C18	C22	1.387342
C18	H30	1.082195
C19	C23	1.387307
C19	H31	1.082373
C20	H32	1.081865
C21	H33	1.082106
C22	H34	1.081655
C23	H35	1.081601
C24	H36	1.089384
C24	H37	1.088973
C24	H38	1.086442
C25	H40	1.086407
C25	H39	1.089604
C25	H41	1.089558
C26	H44	1.089658
C26	H42	1.089758
C26	H43	1.086307
C27	H47	1.089606
C27	H45	1.086264
C27	H46	1.089468

Solvation input


CPCM Dielectric	-0.03694542Eh
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	-2950.72124008	Eh
Nuclear Repulsion	3283.44236856	Eh
Electronic Energy	-6234.16360864	Eh
One Electron Energy	-10598.40411098	Eh
Two Electron Energy	4364.24050234	Eh
Potential Energy	-5893.27421338	Eh
Kinetic Energy	2942.55297331	Eh
Virial Ratio	2.00277591
Dispersion correction	-0.023334601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.86680	-3.36407	1.50273
y	14.67398	-12.02960	2.64438
z	2.17278	-1.31470	0.85808
μ [Debye]			8.03275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72124008	Eh
Final Single Point Energy	-2950.74457468
CPCM Dielectric	-0.03694542	Eh
Nuclear Repulsion	3283.44236856	Eh
Dispersion correction	-0.023334601	Eh

Report data

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