Temephos_CONF463_water

Title:	Temephos_CONF463_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392084
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_CONF463_water
S	0.078826	-3.266304	-0.101280
S	-5.356334	1.018839	-1.429679
S	4.181534	2.623931	-0.379558
P	-5.569022	0.882507	0.468750
P	5.402238	1.154609	-0.484558
O	-4.249198	0.505955	1.324161
O	4.942408	-0.140417	-1.339664
O	-6.584126	-0.209182	1.026127
O	-6.041383	2.190935	1.241404
O	6.756067	1.536745	-1.220916
O	5.784153	0.447852	0.895621
C	-1.180178	-2.080844	0.271534
C	1.497117	-2.266679	-0.442578
C	-3.263815	-0.373645	0.932555
C	3.790618	-0.838311	-1.022409
C	-2.488516	-2.401203	-0.072487
C	1.445357	-1.195525	-1.330909
C	-0.924156	-0.898164	0.959292
C	2.708027	-2.623881	0.139057
C	-3.536933	-1.559767	0.270554
C	2.589117	-0.466272	-1.607517
C	-1.961448	-0.035991	1.269607
C	3.863344	-1.914707	-0.156601
C	-7.857161	-0.416053	0.401314
C	-5.605098	3.492933	0.830322
C	7.792283	0.576320	-1.487384
C	6.031513	1.215669	2.079251
H	-2.707524	-3.314549	-0.610736
H	0.512526	-0.918350	-1.804334
H	0.084168	-0.634829	1.250028
H	2.756954	-3.452708	0.833139
H	-4.546393	-1.850434	0.013399
H	2.550982	0.368136	-2.294810
H	-1.759321	0.890188	1.791764
H	4.806174	-2.203443	0.287959
H	-8.464285	0.488505	0.429167
H	-8.355455	-1.197492	0.968031
H	-7.736147	-0.741692	-0.631503
H	-4.519113	3.577524	0.865519
H	-5.955586	3.719802	-0.175608
H	-6.041176	4.198587	1.531657
H	8.023293	-0.025083	-0.608688
H	7.509802	-0.074475	-2.313287
H	8.674819	1.145228	-1.766646
H	6.850059	1.920002	1.932141
H	5.136647	1.756560	2.384862
H	6.307226	0.506788	2.854980

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	C12	1.769010
S1	C13	1.768413
S2	P4	1.915165
S3	P5	1.913126
P4	O8	1.591506
P4	O6	1.617237
P4	O9	1.591258
P5	O10	1.587798
P5	O11	1.596953
P5	O7	1.618562
O6	C14	1.377690
O7	C15	1.383592
O8	C24	1.433110
O9	C25	1.433364
O10	C26	1.437764
O11	C27	1.432379
C12	C18	1.391866
C12	C16	1.390226
C13	C19	1.390034
C13	C17	1.392545
C14	C20	1.385541
C14	C22	1.387002
C15	C23	1.383308
C15	C21	1.387216
C16	C20	1.387397
C16	H28	1.082533
C17	C21	1.384380
C17	H29	1.082188
C18	H30	1.081938
C18	C22	1.384056
C19	H31	1.082173
C19	C23	1.387479
C20	H32	1.081492
C21	H33	1.081694
C22	H34	1.082271
C23	H35	1.081633
C24	H37	1.086330
C24	H38	1.089677
C24	H36	1.089771
C25	H39	1.089843
C25	H40	1.089131
C25	H41	1.086270
C26	H42	1.089568
C26	H44	1.086514
C26	H43	1.088782
C27	H45	1.089837
C27	H47	1.086409
C27	H46	1.089379

Solvation input


CPCM Dielectric	-0.03756127Eh
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	-2950.72078111	Eh
Nuclear Repulsion	3278.71663281	Eh
Electronic Energy	-6229.43741392	Eh
One Electron Energy	-10589.30923109	Eh
Two Electron Energy	4359.87181717	Eh
Potential Energy	-5893.27332890	Eh
Kinetic Energy	2942.55254779	Eh
Virial Ratio	2.00277590
Dispersion correction	-0.023306170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.85436	-1.84234	1.01202
y	1.87572	-2.39621	-0.52049
z	5.22198	-3.95260	1.26939
μ [Debye]			4.33333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72078111	Eh
Final Single Point Energy	-2950.74408728
CPCM Dielectric	-0.03756127	Eh
Nuclear Repulsion	3278.71663281	Eh
Dispersion correction	-0.023306170	Eh

Report data

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