Temephos_CONF38_water

Title:	Temephos_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392109
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_CONF38_water
S	0.003266	-3.899680	-0.005369
S	-3.501262	2.000813	-0.823970
S	3.497126	2.020468	0.820409
P	-4.735221	1.225836	0.417893
P	4.733391	1.239513	-0.415467
O	-4.726675	-0.388585	0.517842
O	4.725461	-0.375282	-0.508293
O	-6.284301	1.497379	0.174380
O	-4.580360	1.606619	1.956307
O	4.581843	1.613541	-1.955860
O	6.282023	1.511817	-0.169983
C	-1.366235	-2.785543	0.131646
C	1.369512	-2.780626	-0.135160
C	-3.584776	-1.152381	0.395031
C	3.584427	-1.140781	-0.389448
C	-2.486172	-2.995056	-0.663816
C	1.369894	-1.744431	-1.064729
C	-1.368031	-1.753123	1.065425
C	2.488887	-2.990163	0.661087
C	-3.600315	-2.178862	-0.531886
C	2.471283	-0.916020	-1.188580
C	-2.471341	-0.928022	1.193801
C	3.601118	-2.170669	0.533729
C	-6.843814	1.460971	-1.144926
C	-4.368477	2.967518	2.356558
C	4.370935	2.972585	-2.362812
C	6.839255	1.481540	1.150401
H	-2.493230	-3.786945	-1.401332
H	0.509976	-1.576966	-1.700063
H	-0.507659	-1.585926	1.700208
H	2.497072	-3.784912	1.395503
H	-4.470784	-2.337480	-1.154922
H	2.461033	-0.123972	-1.925723
H	-2.462348	-0.138451	1.933639
H	4.471244	-2.329655	1.157149
H	-7.896461	1.708727	-1.041058
H	-6.750769	0.467985	-1.584662
H	-6.362877	2.193449	-1.792499
H	-5.230932	3.586730	2.110797
H	-4.231584	2.955457	3.434120
H	-3.477087	3.379427	1.884031
H	3.478093	3.386443	-1.894771
H	5.232571	3.593030	-2.117302
H	4.237218	2.955661	-3.440709
H	6.356646	2.216397	1.794024
H	6.746259	0.490359	1.594202
H	7.891883	1.729693	1.047284

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	1.770807
S1	C12	1.770765
S2	P4	1.914541
S3	P5	1.914584
P4	O9	1.592387
P4	O8	1.591441
P4	O6	1.617535
P5	O11	1.591437
P5	O10	1.592380
P5	O7	1.617480
O6	C14	1.379275
O7	C15	1.379156
O8	C24	1.433509
O9	C25	1.434274
O10	C26	1.434257
O11	C27	1.433471
C12	C16	1.389573
C12	C18	1.392062
C13	C19	1.389574
C13	C17	1.392048
C14	C22	1.388563
C14	C20	1.383141
C15	C23	1.383186
C15	C21	1.388603
C16	H28	1.082159
C16	C20	1.387405
C17	H29	1.082198
C17	C21	1.383713
C18	H30	1.082194
C18	C22	1.383678
C19	H31	1.082155
C19	C23	1.387389
C20	H32	1.082151
C21	H33	1.082047
C22	H34	1.082064
C23	H35	1.082150
C24	H37	1.089975
C24	H38	1.089576
C24	H36	1.086387
C25	H41	1.089737
C25	H40	1.086290
C25	H39	1.089794
C26	H43	1.089791
C26	H42	1.089728
C26	H44	1.086291
C27	H46	1.089976
C27	H45	1.089576
C27	H47	1.086388

Solvation input


CPCM Dielectric	-0.03608113Eh
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	-2950.72152354	Eh
Nuclear Repulsion	3343.00838223	Eh
Electronic Energy	-6293.72990577	Eh
One Electron Energy	-10718.38800545	Eh
Two Electron Energy	4424.65809968	Eh
Potential Energy	-5893.28999927	Eh
Kinetic Energy	2942.56847573	Eh
Virial Ratio	2.00277072
Dispersion correction	-0.023361625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00163	0.00080	0.00243
y	9.89495	-8.86579	1.02916
z	-0.00704	0.00661	-0.00042
μ [Debye]			2.61592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72152354	Eh
Final Single Point Energy	-2950.74488516
CPCM Dielectric	-0.03608113	Eh
Nuclear Repulsion	3343.00838223	Eh
Dispersion correction	-0.023361625	Eh

Report data

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