eptc_CONF31_octanol

Title:	eptc_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/259331
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
eptc_CONF31_octanol
S	-1.739334	-0.515976	0.272472
O	-0.719404	1.753032	-0.585293
N	0.805164	0.149806	-0.101882
C	1.919875	1.011923	-0.471791
C	1.130599	-1.189775	0.357634
C	2.438588	1.843630	0.693485
C	1.200265	-2.213962	-0.766795
C	-0.445764	0.628906	-0.201284
C	3.616109	2.712199	0.281735
C	1.589262	-3.588783	-0.248878
C	-3.208371	0.514794	-0.007664
C	-4.429043	-0.253642	0.461942
H	1.622419	1.659541	-1.297002
H	2.716414	0.371253	-0.856801
H	0.419410	-1.509085	1.123264
H	2.093952	-1.133893	0.869619
H	1.631013	2.470456	1.079081
H	2.735526	1.179068	1.509553
H	0.232529	-2.265417	-1.272125
H	1.925088	-1.879592	-1.514316
H	3.334787	3.420112	-0.500181
H	3.995015	3.290197	1.125306
H	4.443340	2.110792	-0.100795
H	1.640692	-4.315717	-1.060116
H	2.566431	-3.572473	0.237984
H	0.864854	-3.961689	0.478155
H	-3.104888	1.446202	0.546638
H	-3.285948	0.753481	-1.067369
H	-5.322959	0.345453	0.286814
H	-4.554562	-1.193742	-0.075336
H	-4.382227	-0.474147	1.528539

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	1.816324
S1	C8	1.791235
O2	C8	1.219016
N3	C4	1.456935
N3	C5	1.453114
N3	C8	1.343219
C4	C6	1.522717
C4	H14	1.092321
C4	H13	1.090350
C5	C7	1.522548
C5	H15	1.092675
C5	H16	1.092383
C6	C9	1.520035
C6	H18	1.093518
C6	H17	1.092599
C7	C10	1.519766
C7	H20	1.093599
C7	H19	1.092941
C9	H23	1.091939
C9	H21	1.091639
C9	H22	1.090534
C10	H26	1.091972
C10	H25	1.091861
C10	H24	1.090498
C11	C12	1.516926
C11	H28	1.089020
C11	H27	1.088798
C12	H29	1.090262
C12	H31	1.090157
C12	H30	1.090051

Solvation input


CPCM Dielectric	-0.01660002Eh
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	-882.67687591	Eh
Nuclear Repulsion	853.92741872	Eh
Electronic Energy	-1736.60429463	Eh
One Electron Energy	-2901.83998583	Eh
Two Electron Energy	1165.23569120	Eh
Potential Energy	-1762.32179579	Eh
Kinetic Energy	879.64491988	Eh
Virial Ratio	2.00344680
Dispersion correction	-0.011199617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.07671	-8.31978	0.75693
y	-3.38260	2.31711	-1.06549
z	0.94297	-0.59990	0.34307
μ [Debye]			3.43464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.67687591	Eh
CPCM Dielectric	-0.01660002	Eh
Nuclear Repulsion	853.92741872	Eh
Dispersion correction	-0.011199617	Eh

Report data

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