Temephos_CONF635_water

Title:	Temephos_CONF635_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391987
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_CONF635_water
S	0.035429	-3.032177	-0.215265
S	-6.526157	-0.942414	-0.210321
S	6.042419	-0.168922	2.114467
P	-5.749844	0.807564	-0.255919
P	5.826645	0.867881	0.523541
O	-4.282505	0.960000	0.404835
O	5.001686	0.152490	-0.680731
O	-6.525285	1.973564	0.499948
O	-5.492180	1.453142	-1.687491
O	5.102765	2.256092	0.785837
O	7.132137	1.298602	-0.276420
C	-1.244983	-1.819932	-0.048538
C	1.488012	-2.025788	-0.334029
C	-3.294467	0.010573	0.228203
C	3.835380	-0.559134	-0.511234
C	-1.402725	-0.802939	-0.986963
C	1.645029	-0.860616	0.409500
C	-2.128085	-1.918732	1.019409
C	2.520121	-2.452448	-1.163289
C	-2.422654	0.122015	-0.845132
C	2.807565	-0.115441	0.310109
C	-3.166777	-1.008702	1.153877
C	3.700820	-1.729732	-1.239042
C	-7.155438	1.738667	1.764848
C	-6.491887	1.381150	-2.712586
C	4.783280	3.183813	-0.264560
C	8.189211	0.363006	-0.520322
H	-0.725412	-0.723037	-1.827099
H	0.857101	-0.515424	1.065532
H	-2.006608	-2.701077	1.756344
H	2.410357	-3.350071	-1.758130
H	-2.536182	0.924239	-1.562098
H	2.890405	0.805208	0.872147
H	-3.852259	-1.079838	1.987396
H	4.505296	-2.064081	-1.881183
H	-7.941507	0.989795	1.675469
H	-7.593088	2.684372	2.072204
H	-6.431618	1.419245	2.514654
H	-7.397231	1.911086	-2.416979
H	-6.069108	1.858716	-3.591986
H	-6.736449	0.345429	-2.947649
H	4.256970	2.698599	-1.085813
H	4.132272	3.933616	0.175646
H	5.683999	3.667064	-0.640148
H	8.961605	0.902220	-1.061285
H	8.599727	-0.010894	0.416951
H	7.843192	-0.473556	-1.127258

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	1.771136
S1	C12	1.771099
S2	P4	1.914984
S3	P5	1.911168
P4	O6	1.616452
P4	O9	1.591402
P4	O8	1.591289
P5	O11	1.590524
P5	O10	1.587429
P5	O7	1.625611
O6	C14	1.381604
O7	C15	1.376738
O8	C24	1.432565
O9	C25	1.433672
O10	C26	1.437383
O11	C27	1.432562
C12	C18	1.389295
C12	C16	1.392767
C13	C17	1.391084
C13	C19	1.391028
C14	C22	1.382787
C14	C20	1.387273
C15	C21	1.388478
C15	C23	1.384959
C16	C20	1.384164
C16	H28	1.082112
C17	C21	1.384433
C17	H29	1.081835
C18	C22	1.387486
C18	H30	1.081616
C19	C23	1.386401
C19	H31	1.082410
C20	H32	1.081893
C21	H33	1.081824
C22	H34	1.081527
C23	H35	1.082274
C24	H38	1.090025
C24	H37	1.086445
C24	H36	1.089359
C25	H40	1.086350
C25	H39	1.089891
C25	H41	1.089855
C26	H43	1.086185
C26	H44	1.088987
C26	H42	1.089445
C27	H46	1.089406
C27	H45	1.086271
C27	H47	1.089925

Solvation input


CPCM Dielectric	-0.03829682Eh
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	-2950.72190001	Eh
Nuclear Repulsion	3260.62633417	Eh
Electronic Energy	-6211.34823419	Eh
One Electron Energy	-10552.69720770	Eh
Two Electron Energy	4341.34897351	Eh
Potential Energy	-5893.28826931	Eh
Kinetic Energy	2942.56636930	Eh
Virial Ratio	2.00277157
Dispersion correction	-0.023496257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91282	1.57995	-0.33287
y	9.93087	-7.83411	2.09676
z	-7.02204	5.13361	-1.88843
μ [Debye]			7.22219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72190001	Eh
Final Single Point Energy	-2950.74539627
CPCM Dielectric	-0.03829682	Eh
Nuclear Repulsion	3260.62633417	Eh
Dispersion correction	-0.023496257	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License