Temephos_CONF606_gas

Title:	Temephos_CONF606_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392636
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_CONF606_gas
S	0.068974	-3.774916	0.300820
S	-4.582734	1.642229	2.267956
S	5.341258	1.107740	1.408596
P	-4.789293	1.399635	0.383989
P	4.884152	1.022967	-0.447787
O	-4.509733	-0.068706	-0.217593
O	4.749968	-0.447835	-1.106470
O	-3.866739	2.282342	-0.571971
O	-6.239858	1.664352	-0.220436
O	3.523493	1.760623	-0.860250
O	5.928128	1.595560	-1.500256
C	-1.257320	-2.611589	0.154707
C	1.457533	-2.765171	-0.129051
C	-3.409762	-0.863151	-0.043384
C	3.665658	-1.225629	-0.771377
C	-1.166673	-1.319685	0.659189
C	2.532781	-2.685345	0.745936
C	-2.444747	-3.023516	-0.438118
C	1.505589	-2.084154	-1.343014
C	-2.227687	-0.437261	0.548690
C	3.646468	-1.921883	0.425041
C	-3.521755	-2.158420	-0.525126
C	2.600102	-1.300309	-1.658314
C	-3.673926	3.669093	-0.321300
C	-7.416437	1.255673	0.467273
C	2.434234	1.959990	0.032608
C	6.689538	2.760045	-1.202257
H	-0.254885	-0.989103	1.139390
H	2.495624	-3.208606	1.692137
H	-2.528035	-4.023400	-0.843409
H	0.676062	-2.154357	-2.034068
H	-2.125644	0.561289	0.949394
H	4.483026	-1.852489	1.106567
H	-4.444970	-2.479039	-0.988950
H	2.639671	-0.757562	-2.593325
H	-2.876803	3.999340	-0.982555
H	-3.385214	3.848326	0.715413
H	-4.578529	4.236290	-0.544044
H	-7.408080	1.595626	1.503426
H	-8.256479	1.705525	-0.055761
H	-7.524863	0.170483	0.447502
H	2.781414	2.177503	1.043159
H	1.865988	2.806872	-0.345473
H	1.790704	1.079490	0.056319
H	7.183998	2.672922	-0.234287
H	7.437853	2.849806	-1.985211
H	6.062643	3.652716	-1.204256

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	1.769879
S1	C12	1.770236
S2	P4	1.910720
S3	P5	1.913711
P4	O8	1.595035
P4	O9	1.593595
P4	O6	1.611236
P5	O10	1.601766
P5	O11	1.589163
P5	O7	1.617135
O6	C14	1.368001
O7	C15	1.375856
O8	C24	1.422354
O9	C25	1.422779
O10	C26	1.422472
O11	C27	1.422875
C12	C16	1.389869
C12	C18	1.389643
C13	C17	1.388572
C13	C19	1.392767
C14	C20	1.388969
C14	C22	1.386485
C15	C21	1.384397
C15	C23	1.388396
C16	H28	1.082236
C16	C20	1.384425
C17	C21	1.387857
C17	H29	1.081887
C18	C22	1.384163
C18	H30	1.082112
C19	C23	1.382673
C19	H31	1.081942
C20	H32	1.080777
C21	H33	1.081260
C22	H34	1.081783
C23	H35	1.081844
C24	H36	1.087072
C24	H38	1.090703
C24	H37	1.090987
C25	H40	1.087015
C25	H39	1.090528
C25	H41	1.090772
C26	H43	1.087685
C26	H42	1.090440
C26	H44	1.090859
C27	H47	1.090808
C27	H46	1.086761
C27	H45	1.090434

Total SCF energy

	Value	Units
Total Energy	-2950.70819086	Eh
Nuclear Repulsion	3355.98178849	Eh
Electronic Energy	-6306.68997935	Eh
One Electron Energy	-10741.83965712	Eh
Two Electron Energy	4435.14967777	Eh
Potential Energy	-5893.35453705	Eh
Kinetic Energy	2942.64634619	Eh
Virial Ratio	2.00273966
Dispersion correction	-0.024116188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.06828	5.07295	-0.99533
y	12.37904	-11.12893	1.25011
z	-3.44781	2.44954	-0.99826
μ [Debye]			4.78909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.70819086	Eh
Final Single Point Energy	-2950.73230705
Nuclear Repulsion	3355.98178849	Eh
Dispersion correction	-0.024116188	Eh

Report data

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