Butoxycarboxim_CONF8_water

Title:	Butoxycarboxim_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387165
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_CONF8_water
S	-2.376358	0.637739	-0.337709
O	-2.469331	0.210579	-1.736420
O	-3.620082	0.969079	0.360741
O	1.860981	-0.985459	-0.445946
O	4.032213	-0.772862	-0.644407
N	0.746251	-0.523202	0.216601
N	2.960012	0.634109	0.773686
C	-1.557122	-0.684697	0.607518
C	-0.316545	-1.130886	-0.123779
C	-1.354391	-0.276558	2.056864
C	-1.299524	2.047061	-0.259654
C	-0.432271	-2.247420	-1.102280
C	3.025474	-0.360153	-0.104106
C	4.156528	1.322777	1.200891
H	-2.293221	-1.494295	0.556976
H	-0.675221	0.565446	2.170212
H	-2.305113	-0.027674	2.523259
H	-0.933036	-1.120638	2.600836
H	-0.350840	1.829254	-0.742299
H	-1.807149	2.846610	-0.799444
H	-1.143335	2.351230	0.772453
H	-1.426352	-2.272405	-1.540159
H	0.302896	-2.195111	-1.901124
H	-0.289665	-3.193752	-0.574997
H	2.069868	0.886948	1.172081
H	3.863519	2.122956	1.872625
H	4.688639	1.764573	0.360254
H	4.836597	0.661388	1.736153

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	1.465436
S1	O3	1.464400
S1	C11	1.775346
S1	C8	1.820285
O4	C13	1.365249
O4	N6	1.376689
O5	C13	1.214816
N6	C9	1.270698
N7	C13	1.327916
N7	C14	1.445136
N7	H25	1.007473
C8	C10	1.519303
C8	H15	1.095374
C8	C9	1.507618
C9	C12	1.489129
C10	H18	1.088998
C10	H17	1.087814
C10	H16	1.087700
C11	H19	1.086456
C11	H20	1.090108
C11	H21	1.087271
C12	H22	1.086535
C12	H23	1.086903
C12	H24	1.092661
C14	H28	1.089236
C14	H26	1.085066
C14	H27	1.088575

Solvation input


CPCM Dielectric	-0.05330404Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1083.85100398	Eh
Nuclear Repulsion	1121.17938212	Eh
Electronic Energy	-2205.03038610	Eh
One Electron Energy	-3711.68004200	Eh
Two Electron Energy	1506.64965590	Eh
Potential Energy	-2163.94689191	Eh
Kinetic Energy	1080.09588794	Eh
Virial Ratio	2.00347665
Dispersion correction	-0.012903526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.11498	-3.96418	0.15081
y	2.55846	-1.60336	0.95510
z	7.72605	-5.27275	2.45330
μ [Debye]			6.70266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1083.85100398	Eh
Final Single Point Energy	-1083.8639075
CPCM Dielectric	-0.05330404	Eh
Nuclear Repulsion	1121.17938212	Eh
Dispersion correction	-0.012903526	Eh

Report data

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