Temephos_CONF133_gas

Title:	Temephos_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392720
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_CONF133_gas
S	-0.192529	-3.172112	-0.372752
S	-4.056683	2.484733	0.710050
S	5.916293	-0.480594	-2.072054
P	-5.459184	1.187106	0.685346
P	5.651690	0.619322	-0.536380
O	-5.097414	-0.288407	1.234131
O	4.127260	0.848305	-0.054810
O	-6.097914	0.828526	-0.731285
O	-6.756747	1.505671	1.557435
O	6.321358	0.146637	0.834460
O	6.161020	2.129393	-0.622720
C	-1.625750	-2.250964	0.104304
C	1.080413	-1.948599	-0.265788
C	-3.939042	-0.924955	0.846082
C	3.151264	-0.112500	-0.135240
C	-2.804553	-2.450598	-0.603540
C	0.957595	-0.709734	-0.888668
C	-1.616857	-1.383844	1.193086
C	2.250792	-2.258205	0.414837
C	-3.967524	-1.793914	-0.229769
C	1.986963	0.209965	-0.816726
C	-2.767450	-0.707613	1.554892
C	3.293606	-1.346559	0.475790
C	-6.342122	1.843659	-1.698715
C	-6.632217	2.030720	2.873736
C	7.681758	-0.273186	0.852351
C	5.952752	2.904633	-1.796320
H	-2.813412	-3.111408	-1.460418
H	0.052947	-0.460993	-1.427554
H	-0.704716	-1.224843	1.752611
H	2.347954	-3.214993	0.910490
H	-4.887398	-1.948214	-0.777414
H	1.894072	1.176400	-1.294121
H	-2.759739	-0.019576	2.388965
H	4.195689	-1.592087	1.019640
H	-7.172994	2.481933	-1.395339
H	-6.602365	1.337846	-2.624962
H	-5.455984	2.459494	-1.856791
H	-6.206871	1.291235	3.554380
H	-6.010134	2.926929	2.884467
H	-7.635741	2.281918	3.207916
H	7.866121	-0.701371	1.834337
H	7.873564	-1.025599	0.085895
H	8.353969	0.572420	0.700613
H	6.525286	3.820712	-1.673614
H	6.297393	2.376546	-2.686412
H	4.898683	3.159340	-1.917190

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	1.768843
S1	C12	1.769242
S2	P4	1.910878
S3	P5	1.907387
P4	O8	1.594804
P4	O9	1.595523
P4	O6	1.615296
P5	O11	1.595991
P5	O7	1.615001
P5	O10	1.597213
O6	C14	1.377534
O7	C15	1.371927
O8	C24	1.423395
O9	C25	1.422615
O10	C26	1.423819
O11	C27	1.421868
C12	C16	1.389415
C12	C18	1.391913
C13	C19	1.388846
C13	C17	1.392067
C14	C22	1.386462
C14	C20	1.383241
C15	C21	1.387085
C15	C23	1.384385
C16	H28	1.082122
C16	C20	1.386881
C17	H29	1.081970
C17	C21	1.382252
C18	H30	1.081828
C18	C22	1.382771
C19	C23	1.386461
C19	H31	1.081922
C20	H32	1.081615
C21	H33	1.081911
C22	H34	1.081264
C23	H35	1.081578
C24	H38	1.090633
C24	H36	1.090770
C24	H37	1.086971
C25	H40	1.091005
C25	H39	1.091345
C25	H41	1.087123
C26	H42	1.087027
C26	H43	1.091041
C26	H44	1.090844
C27	H45	1.087222
C27	H46	1.090833
C27	H47	1.091122

Total SCF energy

	Value	Units
Total Energy	-2950.71140775	Eh
Nuclear Repulsion	3279.72351477	Eh
Electronic Energy	-6230.43492252	Eh
One Electron Energy	-10590.14204836	Eh
Two Electron Energy	4359.70712584	Eh
Potential Energy	-5893.36444196	Eh
Kinetic Energy	2942.65303421	Eh
Virial Ratio	2.00273847
Dispersion correction	-0.023045869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10964	-0.14495	-0.25459
y	8.36441	-7.46153	0.90288
z	0.79788	-0.46819	0.32968
μ [Debye]			2.52739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71140775	Eh
Final Single Point Energy	-2950.73445362
Nuclear Repulsion	3279.72351477	Eh
Dispersion correction	-0.023045869	Eh

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