Butoxycarboxim_CONF27_water

Title:	Butoxycarboxim_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387169
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_CONF27_water
S	-2.451280	0.575826	-0.360275
O	-1.686207	1.785676	-0.667632
O	-2.752867	-0.336111	-1.467598
O	1.840487	-0.597438	-0.208258
O	3.079301	0.966850	0.891976
N	0.741816	-0.111273	0.459164
N	3.981329	-0.390519	-0.686414
C	-1.543831	-0.355850	0.919125
C	-0.282295	-0.837465	0.250513
C	-1.348078	0.495109	2.161732
C	-3.986534	1.037076	0.404779
C	-0.317864	-2.079880	-0.575595
C	2.991726	0.079470	0.072047
C	5.316747	0.152541	-0.595144
H	-2.178011	-1.216823	1.146702
H	-0.840780	1.433840	1.953815
H	-2.303623	0.709816	2.637189
H	-0.749089	-0.061288	2.880944
H	-4.602193	1.485640	-0.374995
H	-4.481146	0.150140	0.795991
H	-3.818571	1.761288	1.197644
H	0.477884	-2.763321	-0.279103
H	-1.266531	-2.596654	-0.464886
H	-0.173241	-1.854699	-1.633110
H	3.788703	-1.112502	-1.362826
H	5.949820	-0.387262	-1.292140
H	5.733429	0.031543	0.404151
H	5.345461	1.209390	-0.859520

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	C11	1.776250
S1	O2	1.464084
S1	C8	1.824376
S1	O3	1.465861
O4	C13	1.364598
O4	N6	1.374368
O5	C13	1.211361
N6	C9	1.272672
N7	H25	1.007917
N7	C14	1.444502
N7	C13	1.332466
C8	C10	1.518724
C8	H15	1.093275
C8	C9	1.506807
C9	C12	1.492419
C10	H18	1.088867
C10	H16	1.087105
C10	H17	1.088680
C11	H21	1.086890
C11	H19	1.090089
C11	H20	1.088275
C12	H22	1.090052
C12	H24	1.090853
C12	H23	1.085947
C14	H26	1.085344
C14	H27	1.089429
C14	H28	1.089793

Solvation input


CPCM Dielectric	-0.06205693Eh
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	-1083.85040246	Eh
Nuclear Repulsion	1109.65065752	Eh
Electronic Energy	-2193.50105998	Eh
One Electron Energy	-3690.85609517	Eh
Two Electron Energy	1497.35503519	Eh
Potential Energy	-2163.93721344	Eh
Kinetic Energy	1080.08681098	Eh
Virial Ratio	2.00348453
Dispersion correction	-0.011914142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.56905	-1.45092	-0.88187
y	-4.14151	1.66803	-2.47348
z	4.53223	-3.75887	0.77336
μ [Debye]			6.95816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1083.85040246	Eh
Final Single Point Energy	-1083.8623166
CPCM Dielectric	-0.06205693	Eh
Nuclear Repulsion	1109.65065752	Eh
Dispersion correction	-0.011914142	Eh

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