molinate_CONF9_octanol

Title:	molinate_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367285
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_CONF9_octanol
S	1.763223	-0.767581	-0.561873
O	0.941450	1.687638	-0.053566
N	-0.631780	0.322853	-0.927073
C	-2.759485	-1.060508	0.665593
C	-2.243956	0.158094	1.438496
C	-1.678965	-1.793813	-0.127086
C	-2.203089	1.469611	0.654979
C	-1.095844	-1.007449	-1.291570
C	-1.660097	1.343511	-0.769962
C	0.603009	0.594667	-0.473024
C	3.236729	0.006418	0.157670
C	3.225989	0.053158	1.671858
H	-3.185069	-1.772321	1.376765
H	-3.585264	-0.772563	0.005587
H	-2.868185	0.319583	2.320514
H	-1.246197	-0.069961	1.827538
H	-2.085516	-2.724112	-0.533359
H	-0.873704	-2.082679	0.555069
H	-1.616128	2.197327	1.218959
H	-3.211266	1.886019	0.581264
H	-0.290135	-1.570638	-1.765392
H	-1.852118	-0.877126	-2.067998
H	-2.465800	1.070141	-1.450792
H	-1.281285	2.304443	-1.118948
H	4.062485	-0.610577	-0.200342
H	3.368416	0.994896	-0.281085
H	3.149310	-0.946851	2.098670
H	4.154272	0.499510	2.033810
H	2.399678	0.650591	2.054306

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	1.813294
S1	C10	1.791566
O2	C10	1.218636
N3	C10	1.343409
N3	C8	1.455306
N3	C9	1.457348
C4	H14	1.095642
C4	C5	1.532364
C4	H13	1.092504
C4	C6	1.527612
C5	H16	1.094936
C5	H15	1.092564
C5	C7	1.528282
C6	H17	1.093525
C6	H18	1.094177
C6	C8	1.521322
C7	H20	1.093275
C7	H19	1.091864
C7	C9	1.530098
C8	H21	1.091264
C8	H22	1.091684
C9	H24	1.090266
C9	H23	1.089687
C11	C12	1.514947
C11	H25	1.091205
C11	H26	1.089466
C12	H28	1.091764
C12	H29	1.089028
C12	H27	1.089984

Solvation input


CPCM Dielectric	-0.01529954Eh
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	-881.46840519	Eh
Nuclear Repulsion	881.94091705	Eh
Electronic Energy	-1763.40932224	Eh
One Electron Energy	-2956.86423217	Eh
Two Electron Energy	1193.45490992	Eh
Potential Energy	-1759.95698031	Eh
Kinetic Energy	878.48857512	Eh
Virial Ratio	2.00339200
Dispersion correction	-0.012605127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.03326	6.10950	-0.92376
y	-1.58018	0.57150	-1.00868
z	6.42405	-6.62730	-0.20325
μ [Debye]			3.51474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.46840519	Eh
Final Single Point Energy	-881.48101032
CPCM Dielectric	-0.01529954	Eh
Nuclear Repulsion	881.94091705	Eh
Dispersion correction	-0.012605127	Eh

Report data

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