Temephos_CONF84_water

Title:	Temephos_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391912
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_CONF84_water
S	0.047872	-2.708311	0.157969
S	-6.825443	-1.065157	-0.129098
S	6.590202	-0.670128	0.995012
P	-6.117286	0.685670	0.186337
P	6.135022	0.732696	-0.227055
O	-4.587792	0.939251	-0.273900
O	4.563114	1.075465	-0.383941
O	-6.044280	1.203687	1.689748
O	-6.838597	1.903087	-0.542320
O	6.718798	2.183401	0.072803
O	6.533713	0.536108	-1.756415
C	-1.343210	-1.617091	0.038051
C	1.391391	-1.563548	-0.005505
C	-3.548885	0.047796	-0.139462
C	3.544834	0.156322	-0.254848
C	-1.536884	-0.831774	-1.095321
C	1.428810	-0.380027	0.727115
C	-2.266375	-1.566700	1.073357
C	2.444078	-1.879506	-0.855384
C	-2.634917	0.003700	-1.183458
C	2.502747	0.483030	0.599589
C	-3.377094	-0.737966	0.988912
C	3.529692	-1.023949	-0.979078
C	-7.139873	1.000483	2.592333
C	-7.312763	1.783719	-1.890006
C	6.736552	2.704826	1.408223
C	7.833313	0.044074	-2.110333
H	-0.828955	-0.866951	-1.913179
H	0.621023	-0.124147	1.400521
H	-2.119995	-2.163023	1.964143
H	2.420325	-2.789682	-1.440112
H	-2.785173	0.619031	-2.060917
H	2.533594	1.405687	1.164519
H	-4.067806	-0.697324	1.820215
H	4.330854	-1.273403	-1.662212
H	-7.350379	-0.061179	2.716639
H	-8.036652	1.512487	2.244790
H	-6.835092	1.420554	3.546558
H	-7.762743	2.739364	-2.143444
H	-6.494555	1.578488	-2.579898
H	-8.063123	0.998273	-1.970760
H	7.159115	3.703538	1.344640
H	5.730249	2.768102	1.822190
H	7.358799	2.090471	2.058050
H	8.006496	-0.942409	-1.681371
H	7.852637	-0.026363	-3.194041
H	8.616390	0.726847	-1.781424

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	1.772639
S1	C12	1.772075
S2	P4	1.914780
S3	P5	1.915346
P4	O6	1.617243
P4	O8	1.591828
P4	O9	1.591645
P5	O11	1.592653
P5	O7	1.616477
P5	O10	1.592248
O6	C14	1.375534
O7	C15	1.377818
O8	C24	1.433972
O9	C25	1.433646
O10	C26	1.433717
O11	C27	1.433986
C12	C18	1.388031
C12	C16	1.392395
C13	C17	1.392427
C13	C19	1.389343
C14	C20	1.388240
C14	C22	1.385699
C15	C21	1.386631
C15	C23	1.384839
C16	C20	1.382556
C16	H28	1.082263
C17	H29	1.082345
C17	C21	1.383644
C18	C22	1.388390
C18	H30	1.081909
C19	C23	1.387745
C19	H31	1.082077
C20	H32	1.082194
C21	H33	1.082309
C22	H34	1.081573
C23	H35	1.082017
C24	H38	1.086230
C24	H37	1.089563
C24	H36	1.089445
C25	H40	1.089741
C25	H39	1.086264
C25	H41	1.089260
C26	H42	1.086291
C26	H44	1.089449
C26	H43	1.089963
C27	H46	1.086167
C27	H45	1.089564
C27	H47	1.089757

Solvation input


CPCM Dielectric	-0.03645114Eh
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	-2950.72109691	Eh
Nuclear Repulsion	3228.23060775	Eh
Electronic Energy	-6178.95170467	Eh
One Electron Energy	-10488.23735592	Eh
Two Electron Energy	4309.28565126	Eh
Potential Energy	-5893.28695063	Eh
Kinetic Energy	2942.56585371	Eh
Virial Ratio	2.00277147
Dispersion correction	-0.022937411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13947	-0.23422	-0.09475
y	9.04600	-6.89093	2.15507
z	-0.30089	0.06297	-0.23792
μ [Debye]			5.51630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72109691	Eh
Final Single Point Energy	-2950.74403433
CPCM Dielectric	-0.03645114	Eh
Nuclear Repulsion	3228.23060775	Eh
Dispersion correction	-0.022937411	Eh

Report data

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