butamifos_CONF110_gas

Title:	butamifos_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378677
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_CONF110_gas
S	0.430831	2.105587	1.701355
P	0.698384	1.247253	-0.000697
O	-0.672756	0.755347	-0.775747
O	1.270299	2.181560	-1.161833
O	0.224854	-1.210888	-2.455821
O	-1.501772	-2.212743	-3.215040
N	1.614540	-0.106067	0.017531
N	-0.908187	-1.620591	-2.349416
C	2.669193	-0.402769	0.980334
C	2.510152	-1.827766	1.504746
C	4.044951	-0.160766	0.372778
C	1.179737	-2.072960	2.200250
C	-1.443744	-0.262799	-0.325261
C	0.826344	3.534092	-1.334969
C	-1.607019	-1.419028	-1.090365
C	-2.161580	-0.137021	0.855201
C	-3.009039	-1.143945	1.298603
C	-2.474326	-2.418263	-0.673386
C	-3.151007	-2.291179	0.522203
C	1.873603	4.499868	-0.832398
C	-3.782691	-0.970468	2.569892
H	2.526396	0.284862	1.817266
H	3.332307	-2.025213	2.198064
H	2.640420	-2.534994	0.678050
H	1.625074	-0.649776	-0.836533
H	4.142395	0.868281	0.027424
H	4.222162	-0.819581	-0.479985
H	4.832021	-0.348638	1.103769
H	0.340815	-1.960451	1.514109
H	1.135955	-3.079504	2.615895
H	1.027445	-1.367012	3.017680
H	-0.122323	3.702229	-0.819126
H	0.649040	3.660447	-2.403463
H	-2.046942	0.772814	1.429943
H	-2.605312	-3.301463	-1.282184
H	-3.806631	-3.087773	0.848450
H	2.016033	4.391320	0.241930
H	1.556852	5.524195	-1.030886
H	2.829482	4.341385	-1.331089
H	-4.084574	-1.928172	2.990889
H	-4.690230	-0.391270	2.389549
H	-3.201596	-0.437771	3.321374

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	1.924916
P2	N7	1.634365
P2	O4	1.596325
P2	O3	1.650060
O3	C13	1.354246
O4	C14	1.434021
O5	N8	1.209529
O6	N8	1.205111
N7	C9	1.458532
N7	H25	1.012500
N8	C15	1.454030
C9	C11	1.523286
C9	C10	1.526735
C9	H22	1.092558
C10	C12	1.521134
C10	H23	1.093441
C10	H24	1.095704
C11	H26	1.089818
C11	H28	1.090469
C11	H27	1.092083
C12	H31	1.090755
C12	H30	1.089866
C12	H29	1.089604
C13	C16	1.387299
C13	C15	1.396033
C14	C20	1.510646
C14	H32	1.092855
C14	H33	1.090450
C15	C18	1.387286
C16	C17	1.388772
C16	H34	1.082252
C17	C21	1.498268
C17	C19	1.392515
C18	C19	1.379667
C18	H35	1.080664
C19	H36	1.082054
C20	H37	1.089151
C20	H38	1.090401
C20	H39	1.089731
C21	H42	1.089111
C21	H41	1.091614
C21	H40	1.088838

Total SCF energy

	Value	Units
Total Energy	-1658.10627123	Eh
Nuclear Repulsion	2209.65661314	Eh
Electronic Energy	-3867.76288437	Eh
One Electron Energy	-6669.05686756	Eh
Two Electron Energy	2801.29398320	Eh
Potential Energy	-3310.88245977	Eh
Kinetic Energy	1652.77618854	Eh
Virial Ratio	2.00322493
Dispersion correction	-0.023113446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.33816	-11.72728	-0.38913
y	-0.52072	0.21622	-0.30450
z	15.47618	-14.61539	0.86079
μ [Debye]			2.52280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.10627123	Eh
Final Single Point Energy	-1658.12938467
Nuclear Repulsion	2209.65661314	Eh
Dispersion correction	-0.023113446	Eh

Report data

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