Temephos_CONF129_gas

Title:	Temephos_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392723
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_CONF129_gas
S	0.195358	-3.163051	0.352727
S	-5.976152	-0.550395	2.029974
S	4.092990	2.510108	-0.689549
P	-5.673440	0.598993	0.538134
P	5.480348	1.196733	-0.674450
O	-4.137827	0.847736	0.105794
O	5.101320	-0.270835	-1.231565
O	-6.189537	2.104370	0.655936
O	-6.302607	0.165859	-0.864504
O	6.779246	1.505962	-1.547741
O	6.117017	0.821630	0.738762
C	-1.079604	-1.940351	0.262719
C	1.627519	-2.233883	-0.112521
C	-3.159233	-0.111255	0.166029
C	3.941582	-0.903762	-0.843462
C	-2.261681	-2.255692	-0.394128
C	1.621773	-1.366134	-1.200854
C	-0.948844	-0.698592	0.877832
C	2.802898	-2.430016	0.602141
C	-3.308329	-1.347675	-0.438272
C	2.772707	-0.687204	-1.556822
C	-1.982376	0.217321	0.822382
C	3.966294	-1.771180	0.233759
C	-6.000073	2.852920	1.849418
C	-7.665912	-0.236646	-0.938735
C	6.657723	2.048211	-2.857247
C	6.371388	1.824143	1.716003
H	-2.365594	-3.214365	-0.884490
H	0.711795	-1.210097	-1.764847
H	-0.034597	-0.444287	1.397312
H	2.808539	-3.090654	1.459179
H	-4.218838	-1.598726	-0.964863
H	2.767963	0.000809	-2.390961
H	-1.883191	1.186090	1.293390
H	4.883896	-1.923384	0.785741
H	-4.949108	3.110959	1.988071
H	-6.351960	2.302174	2.722870
H	-6.576864	3.768177	1.741412
H	-7.821741	-0.639170	-1.936409
H	-7.892576	-1.004790	-0.197875
H	-8.333066	0.613293	-0.789645
H	7.663380	2.290189	-3.191143
H	6.220887	1.322823	-3.545270
H	6.047259	2.952188	-2.855279
H	7.210874	2.454613	1.420658
H	5.492878	2.449536	1.877956
H	6.623064	1.306379	2.638034

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	1.769433
S1	C12	1.768792
S2	P4	1.907436
S3	P5	1.910483
P4	O8	1.595742
P4	O6	1.614589
P4	O9	1.597138
P5	O11	1.594747
P5	O10	1.595430
P5	O7	1.614867
O6	C14	1.371473
O7	C15	1.377030
O8	C24	1.421486
O9	C25	1.423419
O10	C26	1.422536
O11	C27	1.422932
C12	C16	1.388594
C12	C18	1.391915
C13	C19	1.389506
C13	C17	1.391938
C14	C22	1.386995
C14	C20	1.384248
C15	C23	1.383268
C15	C21	1.386380
C16	C20	1.386332
C16	H28	1.081807
C17	H29	1.081894
C17	C21	1.382862
C18	H30	1.081840
C18	C22	1.382085
C19	H31	1.082122
C19	C23	1.386817
C20	H32	1.081365
C21	H33	1.081283
C22	H34	1.081758
C23	H35	1.081593
C24	H36	1.091025
C24	H38	1.087221
C24	H37	1.090901
C25	H39	1.087043
C25	H40	1.091007
C25	H41	1.090742
C26	H42	1.086916
C26	H44	1.090800
C26	H43	1.091050
C27	H45	1.090623
C27	H47	1.086997
C27	H46	1.090470

Total SCF energy

	Value	Units
Total Energy	-2950.71147584	Eh
Nuclear Repulsion	3277.09023744	Eh
Electronic Energy	-6227.80171327	Eh
One Electron Energy	-10584.85860151	Eh
Two Electron Energy	4357.05688823	Eh
Potential Energy	-5893.37210032	Eh
Kinetic Energy	2942.66062448	Eh
Virial Ratio	2.00273591
Dispersion correction	-0.023021824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.16805	0.10266	0.27071
y	8.40958	-7.48842	0.92116
z	-0.81915	0.49063	-0.32851
μ [Debye]			2.57931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71147584	Eh
Final Single Point Energy	-2950.73449766
Nuclear Repulsion	3277.09023744	Eh
Dispersion correction	-0.023021824	Eh

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