butamifos_CONF111_gas

Title:	butamifos_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378676
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_CONF111_gas
S	-0.092943	2.471079	1.524084
P	0.572691	0.893767	0.661128
O	-0.281924	-0.481432	0.925615
O	0.512997	0.864807	-0.942369
O	0.153636	-2.268206	-1.114772
O	-0.902042	-1.527691	-2.826060
N	2.092967	0.467092	1.094627
N	-0.767287	-1.691939	-1.637868
C	2.845029	-0.682156	0.587163
C	4.271804	-0.237939	0.265132
C	2.786831	-1.851045	1.560832
C	5.114267	-1.316125	-0.402071
C	-1.551366	-0.618052	0.464328
C	0.693346	2.041670	-1.735216
C	-1.825057	-1.186801	-0.778590
C	-2.602310	-0.165770	1.243321
C	-3.921633	-0.297188	0.825880
C	-3.132250	-1.296131	-1.221962
C	-4.171848	-0.866764	-0.418418
C	2.141648	2.469493	-1.806674
C	-5.038244	0.161835	1.713777
H	2.369313	-0.988501	-0.346900
H	4.764323	0.096492	1.185001
H	4.216164	0.636274	-0.387557
H	2.424951	0.883269	1.951641
H	3.270801	-1.599017	2.507527
H	3.288784	-2.728606	1.154711
H	1.755134	-2.130240	1.765025
H	6.083279	-0.918134	-0.702405
H	5.303373	-2.161224	0.259347
H	4.626049	-1.701183	-1.299044
H	0.070621	2.846234	-1.336847
H	0.315678	1.775898	-2.721793
H	-2.369876	0.300552	2.192219
H	-3.334333	-1.724908	-2.193358
H	-5.190239	-0.973905	-0.768353
H	2.776181	1.662848	-2.173889
H	2.514010	2.789721	-0.833859
H	2.239229	3.311516	-2.492606
H	-5.190017	-0.537907	2.537407
H	-5.978672	0.239393	1.170768
H	-4.821589	1.135739	2.151812

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	1.917205
P2	N7	1.637441
P2	O3	1.640577
P2	O4	1.604869
O3	C13	1.357547
O4	C14	1.430433
O5	N8	1.205741
O6	N8	1.207036
N7	H25	1.008905
N7	C9	1.464202
N8	C15	1.453410
C9	C10	1.528633
C9	C11	1.522406
C9	H22	1.092074
C10	H24	1.092404
C10	H23	1.095709
C10	C12	1.522297
C11	H26	1.092692
C11	H28	1.088138
C11	H27	1.089497
C12	H29	1.089762
C12	H30	1.089691
C12	H31	1.091415
C13	C15	1.393997
C13	C16	1.384150
C14	C20	1.511859
C14	H32	1.092615
C14	H33	1.089313
C15	C18	1.384661
C16	H34	1.082538
C16	C17	1.390015
C17	C21	1.498627
C17	C19	1.391151
C18	H35	1.080878
C18	C19	1.382318
C19	H36	1.082152
C20	H38	1.089756
C20	H39	1.090425
C20	H37	1.090025
C21	H42	1.089634
C21	H41	1.088705
C21	H40	1.091348

Total SCF energy

	Value	Units
Total Energy	-1658.10529534	Eh
Nuclear Repulsion	2212.96011785	Eh
Electronic Energy	-3871.06541320	Eh
One Electron Energy	-6675.89783719	Eh
Two Electron Energy	2804.83242400	Eh
Potential Energy	-3310.88848399	Eh
Kinetic Energy	1652.78318864	Eh
Virial Ratio	2.00322009
Dispersion correction	-0.023412395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.91669	-18.17118	-0.25449
y	-0.11301	0.21151	0.09850
z	0.61719	-0.33954	0.27765
μ [Debye]			0.98953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10529534	Eh
Final Single Point Energy	-1658.12870774
Nuclear Repulsion	2212.96011785	Eh
Dispersion correction	-0.023412395	Eh

Report data

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