Temephos_CONF163_water

Title:	Temephos_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392188
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_CONF163_water
S	-0.100924	-3.464765	-0.295240
S	-3.730784	2.333862	0.580502
S	4.597948	1.010589	-2.675155
P	-5.161038	1.154854	1.061572
P	5.375987	0.768770	-0.940662
O	-5.059856	-0.352633	0.484306
O	4.359981	0.386237	0.255163
O	-6.630254	1.547170	0.594942
O	-5.389316	0.849546	2.605960
O	6.464689	-0.381625	-0.779327
O	6.119207	2.016760	-0.288112
C	-1.557590	-2.494081	-0.049438
C	1.190074	-2.264001	-0.139490
C	-3.874500	-1.037322	0.332830
C	3.317086	-0.505765	0.081557
C	-1.858539	-1.977318	1.207565
C	0.997057	-0.902925	-0.355972
C	-2.431263	-2.285161	-1.108671
C	2.460847	-2.735051	0.180485
C	-3.013153	-1.240106	1.402953
C	2.060810	-0.021925	-0.240186
C	-3.594579	-1.553846	-0.919611
C	3.529782	-1.858967	0.281399
C	-6.880332	2.108045	-0.700857
C	-5.422693	1.910932	3.569785
C	7.473904	-0.585728	-1.779142
C	5.553336	3.331923	-0.372765
H	-1.190543	-2.145140	2.042029
H	0.021185	-0.513978	-0.614498
H	-2.205412	-2.681300	-2.089525
H	2.626342	-3.789536	0.361947
H	-3.239604	-0.853925	2.387866
H	1.906525	1.037504	-0.397023
H	-4.275524	-1.386200	-1.743499
H	4.511816	-2.231675	0.541129
H	-6.523956	1.450514	-1.493530
H	-6.410496	3.085785	-0.796967
H	-7.958131	2.215576	-0.784510
H	-4.486501	2.467974	3.568686
H	-6.252903	2.589559	3.376714
H	-5.561273	1.442365	4.539965
H	7.024176	-0.806495	-2.746432
H	8.120954	0.286319	-1.868024
H	8.062872	-1.437752	-1.452386
H	5.459780	3.649868	-1.410555
H	4.577009	3.373750	0.110127
H	6.237523	3.996566	0.147173

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	1.769963
S1	C12	1.767632
S2	P4	1.914971
S3	P5	1.916321
P4	O9	1.590741
P4	O8	1.590676
P4	O6	1.617403
P5	O10	1.592077
P5	O11	1.592381
P5	O7	1.615115
O6	C14	1.377248
O7	C15	1.383270
O8	C24	1.433951
O9	C25	1.434090
O10	C26	1.435201
O11	C27	1.434235
C12	C18	1.388858
C12	C16	1.392002
C13	C19	1.392529
C13	C17	1.391635
C14	C20	1.388598
C14	C22	1.383388
C15	C23	1.384316
C15	C21	1.384142
C16	C20	1.383760
C16	H28	1.081995
C17	H29	1.081870
C17	C21	1.386051
C18	H30	1.081670
C18	C22	1.387036
C19	H31	1.082708
C19	C23	1.385759
C20	H32	1.081882
C21	H33	1.082031
C22	H34	1.081935
C23	H35	1.082017
C24	H36	1.089808
C24	H38	1.086375
C24	H37	1.089017
C25	H39	1.089382
C25	H40	1.089523
C25	H41	1.086282
C26	H42	1.089332
C26	H44	1.086093
C26	H43	1.089514
C27	H46	1.090022
C27	H47	1.086369
C27	H45	1.089426

Solvation input


CPCM Dielectric	-0.03585012Eh
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	-2950.72219285	Eh
Nuclear Repulsion	3292.97616626	Eh
Electronic Energy	-6243.69835912	Eh
One Electron Energy	-10618.12077799	Eh
Two Electron Energy	4374.42241887	Eh
Potential Energy	-5893.29895320	Eh
Kinetic Energy	2942.57676035	Eh
Virial Ratio	2.00276813
Dispersion correction	-0.023276379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02244	-0.65459	-0.63215
y	8.03322	-7.14677	0.88645
z	1.88859	-1.13326	0.75534
μ [Debye]			3.36819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72219285	Eh
Final Single Point Energy	-2950.74546923
CPCM Dielectric	-0.03585012	Eh
Nuclear Repulsion	3292.97616626	Eh
Dispersion correction	-0.023276379	Eh

Report data

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