butamifos_CONF174_gas

Title:	butamifos_CONF174_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378665
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_CONF174_gas
S	0.446291	1.512302	2.048603
P	0.806702	1.183915	0.194019
O	-0.520162	0.872093	-0.731842
O	1.375117	2.411538	-0.658665
O	0.090493	-1.002932	-2.596437
O	0.050673	-2.952860	-1.714336
N	1.801823	-0.077694	-0.137409
N	-0.323035	-1.807213	-1.796204
C	2.844669	-0.587448	0.754192
C	2.679388	-2.092499	0.949896
C	4.223164	-0.217381	0.223992
C	1.407707	-2.469310	1.693836
C	-1.422775	-0.075490	-0.381788
C	0.738276	3.693331	-0.646000
C	-1.359101	-1.381644	-0.872430
C	-2.438222	0.258048	0.499056
C	-3.400771	-0.666367	0.884916
C	-2.299589	-2.320702	-0.478070
C	-3.317241	-1.961870	0.383928
C	1.783999	4.755682	-0.885302
C	-4.495187	-0.257549	1.823241
H	2.698361	-0.097863	1.719939
H	3.549082	-2.462579	1.500482
H	2.704490	-2.588854	-0.025824
H	1.958851	-0.268618	-1.119856
H	5.002937	-0.543803	0.912132
H	4.316179	0.860926	0.095016
H	4.418995	-0.691766	-0.740548
H	1.331266	-3.549998	1.811152
H	1.383921	-2.020296	2.687365
H	0.516526	-2.134224	1.165565
H	0.244186	3.854344	0.316514
H	-0.025773	3.711595	-1.426781
H	-2.459532	1.265514	0.893558
H	-2.234773	-3.332185	-0.852733
H	-4.052545	-2.701285	0.672703
H	1.309982	5.736940	-0.909895
H	2.294922	4.606391	-1.836145
H	2.527969	4.760563	-0.089455
H	-5.178015	0.444744	1.342608
H	-4.090090	0.237696	2.705758
H	-5.080958	-1.112061	2.157315

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	1.917607
P2	N7	1.640661
P2	O4	1.599132
P2	O3	1.647732
O3	C13	1.354681
O4	C14	1.431335
O5	N8	1.207579
O6	N8	1.207836
N7	C9	1.463670
N7	H25	1.013071
N8	C15	1.451861
C9	C11	1.522600
C9	C10	1.526695
C9	H22	1.092596
C10	C12	1.520725
C10	H23	1.093834
C10	H24	1.095001
C11	H27	1.089969
C11	H26	1.090016
C11	H28	1.092579
C12	H30	1.090541
C12	H29	1.089721
C12	H31	1.088833
C13	C16	1.385015
C13	C15	1.396718
C14	C20	1.509765
C14	H32	1.093839
C14	H33	1.092577
C15	C18	1.386314
C16	C17	1.389220
C16	H34	1.082162
C17	C21	1.498443
C17	C19	1.391508
C18	C19	1.381093
C18	H35	1.080588
C19	H36	1.082034
C20	H38	1.089694
C20	H37	1.090029
C20	H39	1.089444
C21	H41	1.090049
C21	H40	1.091090
C21	H42	1.088542

Total SCF energy

	Value	Units
Total Energy	-1658.10553254	Eh
Nuclear Repulsion	2221.89203058	Eh
Electronic Energy	-3879.99756312	Eh
One Electron Energy	-6693.69320375	Eh
Two Electron Energy	2813.69564063	Eh
Potential Energy	-3310.88524257	Eh
Kinetic Energy	1652.77971003	Eh
Virial Ratio	2.00322234
Dispersion correction	-0.023778530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.23679	-9.01532	-0.77853
y	1.92175	-1.55305	0.36871
z	9.29800	-8.95865	0.33935
μ [Debye]			2.35335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10553254	Eh
Final Single Point Energy	-1658.12931107
Nuclear Repulsion	2221.89203058	Eh
Dispersion correction	-0.023778530	Eh

Report data

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