butamifos_CONF296_gas

Title:	butamifos_CONF296_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378657
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21N2O4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
butamifos_CONF296_gas
S	0.289831	2.058410	1.828495
P	0.811465	0.620016	0.670145
O	-0.149165	-0.715908	0.710172
O	0.751481	0.891446	-0.909791
O	-0.930588	-0.968594	-3.131906
O	0.019679	-2.168410	-1.631927
N	2.288171	-0.003343	0.982240
N	-0.815935	-1.383561	-2.003084
C	2.980694	-1.029152	0.203919
C	4.225610	-0.450549	-0.471317
C	3.271962	-2.244037	1.073555
C	5.265600	0.124435	0.479793
C	-1.435611	-0.634091	0.284059
C	0.642128	2.201480	-1.482224
C	-1.794140	-0.928806	-1.030605
C	-2.415576	-0.216277	1.168821
C	-3.746122	-0.111750	0.779359
C	-3.109572	-0.798867	-1.442314
C	-4.078837	-0.404408	-0.539352
C	-0.800286	2.541465	-1.772274
C	-4.788239	0.303636	1.772925
H	2.302065	-1.348994	-0.588269
H	3.902389	0.326332	-1.168224
H	4.679666	-1.237856	-1.079255
H	2.697616	0.273417	1.860404
H	3.789583	-3.012368	0.498724
H	2.343783	-2.671972	1.449890
H	3.899694	-1.995267	1.931627
H	4.864895	0.955761	1.062015
H	5.649413	-0.622097	1.176285
H	6.119653	0.512109	-0.075101
H	1.231358	2.170722	-2.398484
H	1.087539	2.943076	-0.815604
H	-2.118132	0.034886	2.178902
H	-3.373751	-1.013833	-2.468147
H	-5.106768	-0.322614	-0.867716
H	-0.856063	3.516860	-2.257142
H	-1.382780	2.591024	-0.852383
H	-1.253123	1.807607	-2.438072
H	-4.468343	1.176804	2.341157
H	-4.980812	-0.496490	2.489734
H	-5.732923	0.545252	1.288796

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	1.919076
P2	O4	1.604204
P2	N7	1.632985
P2	O3	1.645936
O3	C13	1.357649
O4	C14	1.433815
O5	N8	1.208132
O6	N8	1.204988
N7	C9	1.462072
N7	H25	1.007677
N8	C15	1.452378
C9	H22	1.091054
C9	C10	1.529883
C9	C11	1.522186
C10	C12	1.522103
C10	H24	1.093439
C10	H23	1.092564
C11	H28	1.091889
C11	H27	1.089161
C11	H26	1.090273
C12	H29	1.091169
C12	H31	1.089773
C12	H30	1.090744
C13	C15	1.394181
C13	C16	1.384812
C14	H33	1.092125
C14	H32	1.089803
C14	C20	1.510059
C15	C18	1.384467
C16	H34	1.082506
C16	C17	1.390309
C17	C21	1.498575
C17	C19	1.391167
C18	H35	1.080895
C18	C19	1.382177
C19	H36	1.082199
C20	H39	1.089448
C20	H37	1.090689
C20	H38	1.089933
C21	H40	1.089791
C21	H42	1.088663
C21	H41	1.091376

Total SCF energy

	Value	Units
Total Energy	-1658.10408894	Eh
Nuclear Repulsion	2227.41357636	Eh
Electronic Energy	-3885.51766530	Eh
One Electron Energy	-6704.76308027	Eh
Two Electron Energy	2819.24541497	Eh
Potential Energy	-3310.88546608	Eh
Kinetic Energy	1652.78137714	Eh
Virial Ratio	2.00322046
Dispersion correction	-0.024282809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.08003	-12.52859	-0.44857
y	3.05453	-2.88635	0.16818
z	1.86476	-1.57882	0.28594
μ [Debye]			1.41808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10408894	Eh
Final Single Point Energy	-1658.12837175
Nuclear Repulsion	2227.41357636	Eh
Dispersion correction	-0.024282809	Eh

Report data

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