Butoxycarboxim_CONF15_gas

Title:	Butoxycarboxim_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387178
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H14N2O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Butoxycarboxim_CONF15_gas
S	-2.055603	0.835514	-0.475724
O	-3.483653	1.026935	-0.678512
O	-1.339473	1.701519	0.447764
O	1.694650	-1.143933	0.102305
O	3.829506	-0.624748	0.249711
N	0.448637	-0.592936	0.063770
N	2.314841	1.055249	0.440727
C	-1.886522	-0.909647	0.040535
C	-0.483692	-1.447678	0.046560
C	-2.529168	-1.035015	1.422215
C	-1.276933	0.930377	-2.083419
C	-0.297423	-2.932901	0.071990
C	2.703205	-0.217693	0.269745
C	3.303206	2.080867	0.664810
H	-2.482443	-1.466099	-0.690331
H	-1.984834	-0.440237	2.153672
H	-3.567293	-0.709781	1.402804
H	-2.511221	-2.074762	1.748166
H	-1.710098	0.184433	-2.746340
H	-1.508922	1.924686	-2.463261
H	-0.202717	0.802937	-2.001339
H	0.273133	-3.265717	-0.796065
H	0.263122	-3.243233	0.954082
H	-1.253153	-3.452867	0.071656
H	1.333973	1.278839	0.494397
H	3.863059	1.915328	1.586425
H	2.792147	3.037327	0.739803
H	4.015955	2.134613	-0.157823

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	O2	1.455023
S1	O3	1.454523
S1	C11	1.788857
S1	C8	1.827758
O4	N6	1.362949
O4	C13	1.379543
O5	C13	1.197768
N6	C9	1.264957
N7	C14	1.441864
N7	H25	1.007460
N7	C13	1.341806
C8	C9	1.502480
C8	H15	1.094955
C8	C10	1.528970
C9	C12	1.497074
C10	H16	1.088618
C10	H18	1.089789
C10	H17	1.088052
C11	H20	1.089380
C11	H19	1.087901
C11	H21	1.084859
C12	H22	1.090789
C12	H23	1.090231
C12	H24	1.088019
C14	H26	1.090969
C14	H27	1.087024
C14	H28	1.089782

Total SCF energy

	Value	Units
Total Energy	-1083.82054323	Eh
Nuclear Repulsion	1137.06950754	Eh
Electronic Energy	-2220.89005077	Eh
One Electron Energy	-3743.85229083	Eh
Two Electron Energy	1522.96224006	Eh
Potential Energy	-2163.98293043	Eh
Kinetic Energy	1080.16238719	Eh
Virial Ratio	2.00338667
Dispersion correction	-0.013044087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98847	0.19558	-0.79289
y	-3.33916	2.57275	-0.76641
z	0.34053	-0.89219	-0.55166
μ [Debye]			3.13414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1083.82054323	Eh
Final Single Point Energy	-1083.83358732
Nuclear Repulsion	1137.06950754	Eh
Dispersion correction	-0.013044087	Eh

Report data

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