eptc_CONF35_octanol

Title:	eptc_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/259327
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
eptc_CONF35_octanol
S	-1.315176	1.330047	0.577407
O	-1.208995	-1.296079	0.523383
N	0.803076	-0.286156	0.779783
C	1.607464	0.920011	0.915199
C	1.484215	-1.569506	0.937559
C	2.405765	1.318696	-0.322462
C	2.087348	-2.166149	-0.330283
C	-0.533989	-0.286291	0.614290
C	1.571010	1.570960	-1.567636
C	1.093797	-2.493534	-1.432818
C	-3.036886	0.861423	0.256072
C	-3.318155	0.544266	-1.198328
H	2.296513	0.760392	1.748084
H	0.974454	1.753167	1.224330
H	0.787812	-2.282287	1.379652
H	2.279066	-1.418201	1.671072
H	2.956532	2.226810	-0.060864
H	3.166181	0.563371	-0.533594
H	2.864596	-1.506599	-0.721279
H	2.602389	-3.081793	-0.025672
H	0.862299	2.386923	-1.420817
H	2.210486	1.836068	-2.410805
H	1.000394	0.688127	-1.860545
H	0.576637	-1.605252	-1.798586
H	1.606089	-2.938141	-2.286818
H	0.336916	-3.204477	-1.100340
H	-3.313871	0.040410	0.915927
H	-3.610875	1.732491	0.576897
H	-3.082500	1.392101	-1.841554
H	-2.744822	-0.314628	-1.544528
H	-4.376766	0.311089	-1.328672

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	1.813050
S1	C8	1.795595
O2	C8	1.218018
N3	C5	1.461448
N3	C4	1.456096
N3	C8	1.347268
C4	C6	1.525791
C4	H13	1.092687
C4	H14	1.091060
C5	C7	1.525508
C5	H16	1.092118
C5	H15	1.090174
C6	C9	1.520168
C6	H17	1.093823
C6	H18	1.092394
C7	C10	1.519838
C7	H20	1.093828
C7	H19	1.091787
C9	H23	1.091234
C9	H22	1.090938
C9	H21	1.090698
C10	H24	1.091002
C10	H25	1.090612
C10	H26	1.090344
C11	C12	1.514919
C11	H28	1.091399
C11	H27	1.089124
C12	H31	1.091796
C12	H29	1.089999
C12	H30	1.089158

Solvation input


CPCM Dielectric	-0.01552221Eh
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	-882.67262468	Eh
Nuclear Repulsion	894.65180683	Eh
Electronic Energy	-1777.32443151	Eh
One Electron Energy	-2983.49303838	Eh
Two Electron Energy	1206.16860687	Eh
Potential Energy	-1762.31154828	Eh
Kinetic Energy	879.63892361	Eh
Virial Ratio	2.00344880
Dispersion correction	-0.014146946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.18919	-6.02487	1.16432
y	-2.51752	3.22202	0.70449
z	-9.09933	9.16431	0.06499
μ [Debye]			3.46299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.67262468	Eh
CPCM Dielectric	-0.01552221	Eh
Nuclear Repulsion	894.65180683	Eh
Dispersion correction	-0.014146946	Eh

Report data

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