Butocarboxim_CONF19_octanol

Title:	Butocarboxim_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387188
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_CONF19_octanol
S	-2.661774	1.177440	0.133384
O	1.454692	-0.408753	-0.969768
O	3.611299	-0.235467	-1.279916
N	0.442151	-0.371006	-0.030524
N	2.807515	-0.004504	0.839902
C	-1.872678	-0.459463	0.386407
C	-0.705197	-0.496226	-0.558935
C	-1.544264	-0.717559	1.843684
C	-0.975889	-0.672569	-2.016761
C	-4.375509	0.768423	0.525684
C	2.708356	-0.208980	-0.472029
C	4.058664	0.236562	1.514655
H	-2.592236	-1.204552	0.032943
H	-1.087225	-1.700828	1.970141
H	-0.865299	0.030286	2.249419
H	-2.456490	-0.702036	2.440053
H	-2.043560	-0.633820	-2.217955
H	-0.487815	0.092569	-2.620035
H	-0.602732	-1.640880	-2.356695
H	-4.957711	1.685124	0.437254
H	-4.479959	0.397894	1.544779
H	-4.780982	0.036241	-0.171746
H	1.961976	-0.013413	1.389520
H	4.246184	-0.532300	2.264372
H	4.044428	1.205841	2.013356
H	4.881580	0.230039	0.806320

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	1.834706
S1	C10	1.805016
O2	C11	1.363571
O2	N4	1.381609
O3	C11	1.211895
N4	C7	1.269372
N5	H23	1.008512
N5	C12	1.441797
N5	C11	1.331468
C6	C7	1.502676
C6	C8	1.515957
C6	H13	1.094467
C7	C9	1.493194
C8	H14	1.091647
C8	H16	1.089979
C8	H15	1.088525
C9	H17	1.087153
C9	H19	1.091983
C9	H18	1.089767
C10	H21	1.089383
C10	H22	1.089453
C10	H20	1.089550
C12	H25	1.090141
C12	H26	1.085805
C12	H24	1.090132

Solvation input


CPCM Dielectric	-0.02684738Eh
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	-933.38086205	Eh
Nuclear Repulsion	827.67764854	Eh
Electronic Energy	-1761.05851059	Eh
One Electron Energy	-2921.37282624	Eh
Two Electron Energy	1160.31431564	Eh
Potential Energy	-1863.76395160	Eh
Kinetic Energy	930.38308955	Eh
Virial Ratio	2.00322208
Dispersion correction	-0.009073577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.44064	5.94348	-2.49715
y	-2.68047	2.05930	-0.62118
z	7.11937	-5.32369	1.79569
μ [Debye]			7.97579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-933.38086205	Eh
Final Single Point Energy	-933.38993563
CPCM Dielectric	-0.02684738	Eh
Nuclear Repulsion	827.67764854	Eh
Dispersion correction	-0.009073577	Eh

Report data

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