Temephos_CONF195_gas

Title:	Temephos_CONF195_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392690
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_CONF195_gas
S	-0.197044	-2.612388	-0.569380
S	-5.470114	2.176306	-1.214529
S	6.629233	-1.443738	-0.207165
P	-6.015875	1.052089	0.234143
P	6.090565	0.385314	-0.138815
O	-4.869986	0.532145	1.244341
O	4.601994	0.691451	0.413138
O	-6.720830	-0.326874	-0.142337
O	-7.046305	1.678834	1.279924
O	6.946807	1.361360	0.789018
O	6.061723	1.201793	-1.510942
C	-1.544381	-1.612235	-0.005950
C	1.206405	-1.577408	-0.277279
C	-3.774053	-0.172366	0.793241
C	3.500239	-0.078263	0.145879
C	-1.574532	-0.229065	-0.151453
C	2.016641	-1.216877	-1.345336
C	-2.641825	-2.264980	0.546061
C	1.553272	-1.175679	1.009397
C	-2.683327	0.493715	0.256568
C	3.168349	-0.471917	-1.139712
C	-3.763940	-1.549476	0.930576
C	2.692301	-0.422143	1.220942
C	-7.635142	-0.407240	-1.229657
C	-6.937612	3.034729	1.696105
C	7.422784	0.931742	2.058221
C	7.144729	1.112080	-2.429626
H	-0.730747	0.291505	-0.584406
H	1.745063	-1.515480	-2.348965
H	-2.620895	-3.338783	0.680737
H	0.930363	-1.457816	1.847640
H	-2.706169	1.569006	0.144532
H	3.782287	-0.186857	-1.982831
H	-4.618687	-2.056084	1.357752
H	2.966940	-0.108246	2.219058
H	-7.849104	-1.461996	-1.381375
H	-7.203782	0.011591	-2.139393
H	-8.564344	0.116025	-1.000077
H	-7.845288	3.267669	2.247133
H	-6.077565	3.176614	2.351942
H	-6.848968	3.705839	0.840868
H	8.091089	1.708404	2.421232
H	6.601771	0.810235	2.766430
H	7.967190	-0.009993	1.978426
H	7.392474	0.072398	-2.648438
H	6.823611	1.608118	-3.342199
H	8.029481	1.618545	-2.042099

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	1.768099
S1	C12	1.770050
S2	P4	1.913209
S3	P5	1.907948
P4	O6	1.613661
P4	O9	1.596325
P4	O8	1.593812
P5	O10	1.595835
P5	O7	1.616854
P5	O11	1.596935
O6	C14	1.378730
O7	C15	1.370311
O8	C24	1.422916
O9	C25	1.422488
O10	C26	1.421971
O11	C27	1.423001
C12	C18	1.391106
C12	C16	1.391129
C13	C17	1.388240
C13	C19	1.391847
C14	C22	1.383978
C14	C20	1.386133
C15	C23	1.388084
C15	C21	1.384868
C16	C20	1.385034
C16	H28	1.081857
C17	C21	1.386967
C17	H29	1.081753
C18	C22	1.385258
C18	H30	1.082418
C19	C23	1.382011
C19	H31	1.081789
C20	H32	1.081353
C21	H33	1.081216
C22	H34	1.081538
C23	H35	1.081755
C24	H38	1.090839
C24	H37	1.090463
C24	H36	1.086880
C25	H41	1.090723
C25	H40	1.090841
C25	H39	1.087092
C26	H44	1.090692
C26	H42	1.087020
C26	H43	1.091048
C27	H47	1.090628
C27	H45	1.090961
C27	H46	1.087180

Total SCF energy

	Value	Units
Total Energy	-2950.71114160	Eh
Nuclear Repulsion	3235.45748458	Eh
Electronic Energy	-6186.16862618	Eh
One Electron Energy	-10501.54654901	Eh
Two Electron Energy	4315.37792283	Eh
Potential Energy	-5893.34454553	Eh
Kinetic Energy	2942.63340393	Eh
Virial Ratio	2.00274507
Dispersion correction	-0.022644234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57284	0.59753	0.02469
y	5.92755	-5.17346	0.75409
z	1.35281	-0.87447	0.47835
μ [Debye]			2.27071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.7111416	Eh
Final Single Point Energy	-2950.73378584
Nuclear Repulsion	3235.45748458	Eh
Dispersion correction	-0.022644234	Eh

Report data

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