Tebupirimfos_CONF125_gas

Title:	Tebupirimfos_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393217
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF125_gas
S	1.773055	1.245522	1.633923
P	1.776077	0.651876	-0.191050
O	2.829208	1.238314	-1.217188
O	0.474150	1.051328	-1.076496
O	1.850175	-0.934340	-0.387229
N	-2.445997	-1.062657	-1.091975
N	-2.711021	0.586530	0.562915
C	-4.478779	-1.048488	0.278212
C	-4.432853	-1.422216	1.765155
C	-4.827128	-2.283909	-0.547800
C	-5.543776	0.033695	0.058984
C	-3.128005	-0.481055	-0.114894
C	4.224761	1.506580	-0.963591
C	-0.744603	0.534630	-0.736267
C	-1.260894	-0.560776	-1.400615
C	-1.531430	1.093392	0.260235
C	4.395923	2.852916	-0.285972
C	4.914222	0.376247	-0.220461
C	1.894034	-1.882033	0.688070
C	0.513392	-2.263206	1.169529
H	-5.397214	-1.824165	2.080918
H	-4.206197	-0.555864	2.385139
H	-3.677468	-2.185944	1.959808
H	-4.883859	-2.059316	-1.612336
H	-4.091530	-3.077869	-0.421185
H	-5.797509	-2.671217	-0.232338
H	-6.525487	-0.340225	0.355476
H	-5.604345	0.324496	-0.991267
H	-5.329256	0.925958	0.646035
H	4.642069	1.563267	-1.970520
H	-0.704185	-1.039409	-2.199855
H	-1.195473	1.962802	0.815104
H	4.027955	2.837751	0.738596
H	5.453856	3.116320	-0.265255
H	3.867880	3.634929	-0.830389
H	4.564758	0.296024	0.809796
H	5.985981	0.572898	-0.186732
H	4.769840	-0.581221	-0.720342
H	2.418174	-2.746837	0.281494
H	2.488496	-1.482196	1.512203
H	0.001530	-1.412369	1.618631
H	-0.102704	-2.656392	0.361564
H	0.599330	-3.038069	1.932159

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	P2	1.919102
P2	O3	1.583020
P2	O4	1.624374
P2	O5	1.600018
O3	C13	1.443553
O4	C14	1.366781
O5	C19	1.433985
N6	C15	1.323485
N6	C12	1.325927
N7	C12	1.331555
N7	C16	1.319075
C8	C9	1.533878
C8	C10	1.526404
C8	C12	1.516939
C8	C11	1.534079
C9	H23	1.091685
C9	H21	1.091449
C9	H22	1.089183
C10	H26	1.091404
C10	H25	1.089729
C10	H24	1.089448
C11	H27	1.091549
C11	H28	1.091449
C11	H29	1.089395
C13	C17	1.516933
C13	H30	1.091451
C13	C18	1.518305
C14	C15	1.381242
C14	C16	1.387201
C15	H31	1.085265
C16	H32	1.084721
C17	H33	1.088747
C17	H34	1.090428
C17	H35	1.089387
C18	H37	1.090173
C18	H36	1.090867
C18	H38	1.089712
C19	H39	1.089914
C19	H40	1.091994
C19	C20	1.511049
C20	H42	1.089485
C20	H43	1.090597
C20	H41	1.089779

Total SCF energy

	Value	Units
Total Energy	-1584.17245217	Eh
Nuclear Repulsion	2037.03637187	Eh
Electronic Energy	-3621.20882404	Eh
One Electron Energy	-6222.68119832	Eh
Two Electron Energy	2601.47237428	Eh
Potential Energy	-3163.13049262	Eh
Kinetic Energy	1578.95804045	Eh
Virial Ratio	2.00330244
Dispersion correction	-0.022897304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.30173	10.53490	1.23317
y	-11.82673	11.28956	-0.53718
z	5.66285	-5.88827	-0.22542
μ [Debye]			3.46663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17245217	Eh
Final Single Point Energy	-1584.19534948
Nuclear Repulsion	2037.03637187	Eh
Dispersion correction	-0.022897304	Eh

Report data

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