Temephos_CONF887_gas

Title:	Temephos_CONF887_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392616
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_CONF887_gas
S	0.084737	-3.504784	0.187222
S	-4.363470	1.572594	2.703507
S	6.123829	2.395333	-2.052688
P	-5.041440	0.931966	1.033428
P	4.977357	1.319864	-0.978847
O	-5.060212	-0.670648	0.811562
O	3.739444	0.705183	-1.806744
O	-4.304512	1.493659	-0.272695
O	-6.578281	1.165959	0.707666
O	5.657146	0.071079	-0.236507
O	4.211813	2.016208	0.237463
C	-1.458277	-2.659508	0.372980
C	1.127322	-2.199930	-0.401040
C	-3.863796	-1.332348	0.677510
C	2.891560	-0.255258	-1.300927
C	-1.935707	-2.363110	1.643188
C	2.212920	-2.549472	-1.197257
C	-2.206867	-2.307193	-0.746162
C	0.932128	-0.864158	-0.065949
C	-3.141929	-1.697061	1.801933
C	3.099543	-1.581522	-1.638095
C	-3.405362	-1.632807	-0.597813
C	1.806209	0.108281	-0.521228
C	-2.971872	1.992980	-0.267695
C	-7.204905	2.402233	1.028447
C	6.713689	-0.659705	-0.845054
C	4.922986	2.838534	1.155055
H	-1.353588	-2.639736	2.511931
H	2.364082	-3.582278	-1.484022
H	-1.841238	-2.551320	-1.734520
H	0.094965	-0.573492	0.554770
H	-3.514965	-1.452903	2.786962
H	3.933737	-1.855734	-2.270423
H	-3.991910	-1.348340	-1.461100
H	1.644593	1.146774	-0.267957
H	-2.777564	2.599432	0.617142
H	-2.862550	2.604794	-1.160168
H	-2.250803	1.175120	-0.306313
H	-6.876524	3.194787	0.354714
H	-8.273917	2.250784	0.904620
H	-6.997270	2.697227	2.057836
H	7.075616	-1.364627	-0.100963
H	6.366586	-1.215308	-1.718281
H	7.525391	0.000864	-1.151745
H	4.180145	3.358150	1.754932
H	5.555311	2.238075	1.810265
H	5.539131	3.570196	0.629928

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	1.770785
S1	C12	1.769149
S2	P4	1.912907
S3	P5	1.903724
P4	O9	1.588318
P4	O8	1.601412
P4	O6	1.618008
P5	O10	1.603947
P5	O7	1.611110
P5	O11	1.596985
O6	C14	1.373764
O7	C15	1.377391
O8	C24	1.423122
O9	C25	1.422649
O10	C26	1.421498
O11	C27	1.422660
C12	C18	1.391758
C12	C16	1.388963
C13	C17	1.390922
C13	C19	1.390925
C14	C20	1.385076
C14	C22	1.388123
C15	C21	1.384166
C15	C23	1.384947
C16	C20	1.387009
C16	H28	1.081711
C17	C21	1.384690
C17	H29	1.082484
C18	H30	1.081727
C18	C22	1.383183
C19	H31	1.081952
C19	C23	1.384534
C20	H32	1.081227
C21	H33	1.082086
C22	H34	1.081769
C23	H35	1.081080
C24	H36	1.090173
C24	H37	1.087555
C24	H38	1.091021
C25	H41	1.090768
C25	H40	1.086764
C25	H39	1.090822
C26	H44	1.090537
C26	H42	1.087004
C26	H43	1.091650
C27	H47	1.091202
C27	H46	1.090727
C27	H45	1.087045

Total SCF energy

	Value	Units
Total Energy	-2950.70704373	Eh
Nuclear Repulsion	3345.07766831	Eh
Electronic Energy	-6295.78471205	Eh
One Electron Energy	-10719.87780783	Eh
Two Electron Energy	4424.09309579	Eh
Potential Energy	-5893.36765508	Eh
Kinetic Energy	2942.66061135	Eh
Virial Ratio	2.00273441
Dispersion correction	-0.024729031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.52380	-3.66263	-0.13883
y	5.19965	-5.14583	0.05382
z	1.69759	-1.47712	0.22047
μ [Debye]			0.67622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70704373	Eh
Final Single Point Energy	-2950.73177276
Nuclear Repulsion	3345.07766831	Eh
Dispersion correction	-0.024729031	Eh

Report data

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