molinate_CONF3_octanol

Title:	molinate_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367290
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H17NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
molinate_CONF3_octanol
S	1.612749	-0.942102	-0.054643
O	0.986496	1.582305	-0.502104
N	-0.521487	0.415902	0.724492
C	-2.392253	-1.064289	-0.895513
C	-3.257740	0.131746	-0.489144
C	-1.663791	-1.776152	0.242470
C	-2.492777	1.449956	-0.388759
C	-1.000186	-0.847091	1.262895
C	-1.474555	1.519881	0.738470
C	0.622063	0.548987	0.030619
C	3.125890	-0.293004	-0.812017
C	4.042480	0.407336	0.170311
H	-3.015055	-1.806678	-1.400446
H	-1.666851	-0.734803	-1.646507
H	-4.042413	0.262787	-1.238302
H	-3.779165	-0.076392	0.452010
H	-0.925230	-2.455282	-0.188410
H	-2.366684	-2.406919	0.793048
H	-3.198431	2.272775	-0.242769
H	-1.990430	1.642900	-1.341766
H	-1.718529	-0.586591	2.039869
H	-0.189188	-1.363640	1.780996
H	-0.934336	2.464374	0.701124
H	-1.984017	1.489153	1.703830
H	3.614917	-1.172735	-1.233596
H	2.855185	0.350317	-1.648142
H	3.566700	1.279451	0.617184
H	4.348938	-0.262138	0.973856
H	4.944349	0.747418	-0.342422

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	1.812330
S1	C10	1.792226
O2	C10	1.218340
N3	C8	1.454023
N3	C10	1.344202
N3	C9	1.458528
C4	C5	1.531242
C4	C6	1.527223
C4	H14	1.094879
C4	H13	1.092694
C5	C7	1.527391
C5	H15	1.092759
C5	H16	1.095891
C6	C8	1.531272
C6	H18	1.093189
C6	H17	1.091947
C7	H19	1.093751
C7	H20	1.094442
C7	C9	1.520628
C8	H22	1.092231
C8	H21	1.089755
C9	H24	1.091978
C9	H23	1.088714
C11	C12	1.515118
C11	H25	1.091239
C11	H26	1.089150
C12	H27	1.089333
C12	H29	1.091750
C12	H28	1.089861

Solvation input


CPCM Dielectric	-0.01523427Eh
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	-881.46809836	Eh
Nuclear Repulsion	877.94728063	Eh
Electronic Energy	-1759.41537898	Eh
One Electron Energy	-2948.86490830	Eh
Two Electron Energy	1189.44952932	Eh
Potential Energy	-1759.96091661	Eh
Kinetic Energy	878.49281825	Eh
Virial Ratio	2.00338680
Dispersion correction	-0.012299915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.09001	5.20031	-0.88970
y	-0.40932	-0.43059	-0.83992
z	-0.07686	0.67920	0.60234
μ [Debye]			3.46641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.46809836	Eh
Final Single Point Energy	-881.48039827
CPCM Dielectric	-0.01523427	Eh
Nuclear Repulsion	877.94728063	Eh
Dispersion correction	-0.012299915	Eh

Report data

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