Butocarboxim_CONF18_octanol

Title:	Butocarboxim_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387189
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H14N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

26
Butocarboxim_CONF18_octanol
S	-2.789548	1.112826	0.077819
O	1.473661	-0.262733	-0.969768
O	3.631151	-0.131808	-1.283897
N	0.463987	-0.272773	-0.025400
N	2.851028	-0.044478	0.854752
C	-1.850203	-0.435276	0.381943
C	-0.679961	-0.410139	-0.559411
C	-1.508336	-0.610361	1.847930
C	-0.936316	-0.557458	-2.023675
C	-4.449842	0.557932	0.521867
C	2.734218	-0.138956	-0.468546
C	4.118541	0.097896	1.527091
H	-2.498854	-1.253930	0.052966
H	-2.422216	-0.644276	2.440965
H	-0.975001	-1.547739	2.016357
H	-0.894392	0.206099	2.224709
H	-0.553636	0.294432	-2.587261
H	-0.442578	-1.450416	-2.411527
H	-2.001504	-0.642528	-2.223541
H	-4.795811	-0.236611	-0.138437
H	-5.118900	1.410755	0.411802
H	-4.499967	0.219787	1.556169
H	2.009775	-0.060778	1.410855
H	4.271345	-0.716696	2.235020
H	4.162349	1.040453	2.073381
H	4.933030	0.082310	0.809333

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	C6	1.836159
S1	C10	1.806007
O2	C11	1.362185
O2	N4	1.382524
O3	C11	1.212162
N4	C7	1.269903
N5	H23	1.008575
N5	C12	1.441839
N5	C11	1.331799
C6	C7	1.502080
C6	C8	1.515469
C6	H13	1.095065
C7	C9	1.493817
C8	H15	1.091555
C8	H14	1.089962
C8	H16	1.088805
C9	H19	1.087110
C9	H18	1.091595
C9	H17	1.090775
C10	H22	1.089328
C10	H20	1.089493
C10	H21	1.089523
C12	H25	1.090305
C12	H26	1.085731
C12	H24	1.089987

Solvation input


CPCM Dielectric	-0.02674143Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-933.38093159	Eh
Nuclear Repulsion	826.40568406	Eh
Electronic Energy	-1759.78661565	Eh
One Electron Energy	-2918.80904050	Eh
Two Electron Energy	1159.02242485	Eh
Potential Energy	-1863.75790561	Eh
Kinetic Energy	930.37697402	Eh
Virial Ratio	2.00322875
Dispersion correction	-0.009051969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.02909	5.63369	-2.39540
y	-3.38529	2.57571	-0.80958
z	7.30281	-5.46177	1.84104
μ [Debye]			7.95010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-933.38093159	Eh
Final Single Point Energy	-933.38998356
CPCM Dielectric	-0.02674143	Eh
Nuclear Repulsion	826.40568406	Eh
Dispersion correction	-0.009051969	Eh

Report data

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