carboxin_CONF1_octanol

Title:	carboxin_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423254
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
carboxin_CONF1_octanol
S	1.655746	-1.538750	-0.509480
O	3.769042	0.658766	-0.012078
O	-0.237649	1.852537	-0.522355
N	-0.889748	-0.229500	0.103104
C	3.261542	-1.706608	0.287304
C	4.193644	-0.670009	-0.287186
C	1.438391	0.199224	-0.224949
C	2.483514	1.031868	-0.006298
C	0.045374	0.700476	-0.233168
C	2.387127	2.490453	0.318811
C	-2.283134	-0.132642	0.069213
C	-2.995429	1.056784	-0.094175
C	-2.991081	-1.329218	0.218994
C	-4.383978	1.027015	-0.114722
C	-4.374041	-1.341653	0.200341
C	-5.084150	-0.160444	0.029355
H	3.638322	-2.703090	0.059331
H	3.167898	-1.612877	1.369842
H	5.182442	-0.754394	0.163882
H	4.298818	-0.807136	-1.365046
H	2.269364	3.086822	-0.585850
H	3.304397	2.810456	0.810600
H	1.551559	2.719828	0.973382
H	-0.538681	-1.131141	0.394889
H	-2.487256	2.000605	-0.199878
H	-2.450719	-2.260518	0.345621
H	-4.921054	1.958278	-0.242278
H	-4.896637	-2.282375	0.315930
H	-6.165877	-0.166982	0.011799

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	C7	1.774473
S1	C5	1.800450
O2	C8	1.338589
O2	C6	1.421835
O3	C9	1.221055
N4	C9	1.361024
N4	H24	1.010615
N4	C11	1.397159
C5	H17	1.089455
C5	H18	1.090616
C5	C6	1.507777
C6	H20	1.091626
C6	H19	1.090094
C7	C9	1.480479
C7	C8	1.354026
C8	C10	1.497483
C10	H22	1.088872
C10	H23	1.085933
C10	H21	1.089925
C11	C12	1.395992
C11	C13	1.398362
C12	C14	1.389020
C12	H25	1.077131
C13	H26	1.084133
C13	C15	1.383142
C14	C16	1.386022
C14	H27	1.082577
C15	C16	1.388793
C15	H28	1.082324
C16	H29	1.081889

Solvation input


CPCM Dielectric	-0.02252865Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1068.58275956	Eh
Nuclear Repulsion	1173.53850366	Eh
Electronic Energy	-2242.12126323	Eh
One Electron Energy	-3792.11892588	Eh
Two Electron Energy	1549.99766266	Eh
Potential Energy	-2133.59190426	Eh
Kinetic Energy	1065.00914469	Eh
Virial Ratio	2.00335548
Dispersion correction	-0.010974390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.86395	-0.29871	1.56524
y	0.75568	-2.51214	-1.75646
z	2.93921	-2.08550	0.85371
μ [Debye]			6.36159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.58275956	Eh
Final Single Point Energy	-1068.59373395
CPCM Dielectric	-0.02252865	Eh
Nuclear Repulsion	1173.53850366	Eh
Dispersion correction	-0.010974390	Eh

Report data

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