Temephos_CONF465_water

Title:	Temephos_CONF465_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392082
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_CONF465_water
S	0.050994	-3.743058	-0.064902
S	-4.271406	0.584021	3.203014
S	3.083830	2.062556	-1.725611
P	-4.711558	1.090595	1.410758
P	4.699832	1.351474	-0.983486
O	-4.589891	-0.088828	0.299831
O	4.761688	-0.258698	-0.829680
O	-3.817155	2.288245	0.879553
O	-6.189652	1.595509	1.102854
O	6.056169	1.626943	-1.767884
O	5.097989	1.791526	0.492612
C	-1.290165	-2.591486	0.057775
C	1.438919	-2.667341	-0.287753
C	-3.481881	-0.910741	0.240249
C	3.640332	-1.037788	-0.639934
C	-1.299782	-1.379492	-0.626343
C	1.804651	-1.765004	0.707512
C	-2.391401	-2.956577	0.827196
C	2.190606	-2.755120	-1.453028
C	-2.389853	-0.530670	-0.523466
C	2.900458	-0.939101	0.530074
C	-3.492690	-2.119215	0.915684
C	3.298999	-1.939964	-1.631395
C	-4.041354	2.929838	-0.387113
C	-7.330461	0.800725	1.452186
C	6.135343	1.457776	-3.187601
C	5.000051	3.156462	0.916885
H	-0.459330	-1.083732	-1.240225
H	1.230195	-1.699130	1.622103
H	-2.393973	-3.892142	1.371977
H	1.906821	-3.449090	-2.232948
H	-2.395202	0.411075	-1.057596
H	3.186499	-0.240217	1.305590
H	-4.348530	-2.405869	1.512075
H	3.886483	-2.000865	-2.538168
H	-4.866391	3.636262	-0.313209
H	-4.244587	2.211519	-1.180499
H	-3.128413	3.468396	-0.625662
H	-7.329722	0.564161	2.515999
H	-8.208453	1.395812	1.217953
H	-7.357499	-0.121907	0.873162
H	5.883495	0.438152	-3.480115
H	5.475855	2.157342	-3.699884
H	7.165167	1.663037	-3.466417
H	5.227134	3.167347	1.979299
H	5.719281	3.782261	0.389446
H	3.993880	3.544491	0.760679

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	1.770075
S1	C12	1.771969
S2	P4	1.913774
S3	P5	1.915163
P4	O9	1.592013
P4	O8	1.586348
P4	O6	1.624808
P5	O11	1.590924
P5	O10	1.590853
P5	O7	1.618684
O6	C14	1.380861
O7	C15	1.378559
O8	C24	1.437480
O9	C25	1.433583
O10	C26	1.431951
O11	C27	1.432707
C12	C16	1.391776
C12	C18	1.392128
C13	C17	1.392309
C13	C19	1.389462
C14	C20	1.385727
C14	C22	1.384463
C15	C21	1.387830
C15	C23	1.383266
C16	H28	1.081982
C16	C20	1.385401
C17	C21	1.383616
C17	H29	1.082042
C18	C22	1.386305
C18	H30	1.082624
C19	C23	1.387382
C19	H31	1.081852
C20	H32	1.082685
C21	H33	1.082443
C22	H34	1.081811
C23	H35	1.082166
C24	H38	1.086467
C24	H36	1.088661
C24	H37	1.089379
C25	H39	1.089799
C25	H40	1.086215
C25	H41	1.089610
C26	H42	1.090241
C26	H44	1.086466
C26	H43	1.089381
C27	H47	1.089654
C27	H46	1.089545
C27	H45	1.086466

Solvation input


CPCM Dielectric	-0.03896690Eh
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	-2950.72225962	Eh
Nuclear Repulsion	3342.82970644	Eh
Electronic Energy	-6293.55196606	Eh
One Electron Energy	-10717.49374353	Eh
Two Electron Energy	4423.94177747	Eh
Potential Energy	-5893.28197453	Eh
Kinetic Energy	2942.55971491	Eh
Virial Ratio	2.00277396
Dispersion correction	-0.024182674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62132	0.81422	0.19289
y	8.62999	-7.71338	0.91660
z	-6.96994	4.98335	-1.98659
μ [Debye]			5.58266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72225962	Eh
Final Single Point Energy	-2950.74644229
CPCM Dielectric	-0.0389669	Eh
Nuclear Repulsion	3342.82970644	Eh
Dispersion correction	-0.024182674	Eh

Report data

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