Temephos_CONF62_water

Title:	Temephos_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391995
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_CONF62_water
S	0.117164	-2.759371	0.547249
S	-6.212305	-0.730692	1.573884
S	5.200193	1.731642	1.293978
P	-6.028282	0.443372	0.072376
P	5.980273	0.980783	-0.286261
O	-4.514787	0.793548	-0.378972
O	5.013123	0.064784	-1.203801
O	-6.645830	1.904954	0.203871
O	-6.630326	-0.035667	-1.321261
O	6.558194	1.997696	-1.369019
O	7.211503	-0.011382	-0.103847
C	-1.230345	-1.657529	0.229586
C	1.538854	-1.835423	0.039275
C	-3.443992	-0.050563	-0.174565
C	3.870129	-0.560369	-0.747920
C	-1.308825	-0.410256	0.844655
C	2.748427	-2.133459	0.661020
C	-2.267202	-2.088661	-0.589212
C	1.508177	-0.892378	-0.983437
C	-2.412903	0.398228	0.637361
C	3.919035	-1.507168	0.261733
C	-3.384507	-1.290040	-0.787617
C	2.670869	-0.241347	-1.363464
C	-6.467339	2.667935	1.404511
C	-7.962003	-0.563391	-1.396065
C	5.813547	3.164867	-1.739633
C	8.291169	0.318908	0.780085
H	-0.512234	-0.067980	1.492260
H	2.787718	-2.857254	1.465208
H	-2.210264	-3.050747	-1.080668
H	0.581271	-0.651621	-1.486962
H	-2.479305	1.367745	1.113858
H	4.855507	-1.762660	0.740718
H	-4.184760	-1.629550	-1.432305
H	2.645273	0.500349	-2.151477
H	-6.965670	2.189426	2.246798
H	-6.918434	3.639656	1.223558
H	-5.410553	2.803174	1.636026
H	-8.071595	-1.437623	-0.755018
H	-8.698942	0.189090	-1.116111
H	-8.122529	-0.853200	-2.430564
H	4.840132	2.899364	-2.152511
H	5.677422	3.827021	-0.885124
H	6.396156	3.674673	-2.501778
H	8.993192	-0.508901	0.732499
H	8.793851	1.233286	0.466159
H	7.935632	0.430751	1.803973

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	1.770006
S1	C12	1.769391
S2	P4	1.914893
S3	P5	1.915586
P4	O9	1.591904
P4	O6	1.617716
P4	O8	1.592130
P5	O7	1.617502
P5	O10	1.593885
P5	O11	1.591727
O6	C14	1.378734
O7	C15	1.380246
O8	C24	1.433714
O9	C25	1.434382
O10	C26	1.433228
O11	C27	1.433913
C12	C16	1.392896
C12	C18	1.389740
C13	C17	1.392286
C13	C19	1.391479
C14	C20	1.387005
C14	C22	1.384079
C15	C23	1.385241
C15	C21	1.384998
C16	H28	1.082175
C16	C20	1.384054
C17	C21	1.386360
C17	H29	1.082655
C18	C22	1.387635
C18	H30	1.081841
C19	C23	1.385682
C19	H31	1.081969
C20	H32	1.082322
C21	H33	1.082443
C22	H34	1.082264
C23	H35	1.082466
C24	H38	1.090269
C24	H37	1.086495
C24	H36	1.089381
C25	H39	1.089602
C25	H41	1.086253
C25	H40	1.089808
C26	H43	1.089570
C26	H44	1.086370
C26	H42	1.090182
C27	H47	1.089616
C27	H46	1.089645
C27	H45	1.086448

Solvation input


CPCM Dielectric	-0.03711223Eh
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	-2950.72138158	Eh
Nuclear Repulsion	3240.78546167	Eh
Electronic Energy	-6191.50684326	Eh
One Electron Energy	-10513.39671783	Eh
Two Electron Energy	4321.88987457	Eh
Potential Energy	-5893.26503925	Eh
Kinetic Energy	2942.54365767	Eh
Virial Ratio	2.00277913
Dispersion correction	-0.023093758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28034	0.20166	-0.07868
y	8.42633	-6.93921	1.48712
z	-2.77413	1.69085	-1.08328
μ [Debye]			4.68078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72138158	Eh
Final Single Point Energy	-2950.74447534
CPCM Dielectric	-0.03711223	Eh
Nuclear Repulsion	3240.78546167	Eh
Dispersion correction	-0.023093758	Eh

Report data

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