molinate_CONF8_octanol

Title:	molinate_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367286
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_CONF8_octanol
S	1.677663	-0.923632	-0.153658
O	0.913321	1.600330	-0.190580
N	-0.526673	0.189462	0.830507
C	-3.005829	-0.959505	-0.417015
C	-2.610699	0.322717	-1.156363
C	-1.818923	-1.797541	0.055432
C	-2.322952	1.541875	-0.278719
C	-0.971836	-1.158807	1.147122
C	-1.520562	1.243421	0.988247
C	0.607188	0.477464	0.169598
C	3.120864	-0.079754	-0.856548
C	4.032246	0.535004	0.186641
H	-3.669318	-0.729965	0.423654
H	-3.593461	-1.582424	-1.095333
H	-1.739837	0.108699	-1.784112
H	-3.407549	0.597658	-1.851285
H	-1.185722	-2.029487	-0.806353
H	-2.176624	-2.756549	0.440249
H	-3.263602	2.000818	0.037139
H	-1.808187	2.293025	-0.881167
H	-1.546051	-1.093857	2.073224
H	-0.113527	-1.790831	1.380333
H	-1.042310	2.150739	1.357492
H	-2.191423	0.910012	1.779410
H	3.642762	-0.859148	-1.412736
H	2.779977	0.655133	-1.584104
H	4.411095	-0.219789	0.875462
H	4.889745	1.003444	-0.300003
H	3.521958	1.301314	0.768510

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	C10	1.792619
S1	C11	1.813564
O2	C10	1.218308
N3	C10	1.343647
N3	C8	1.454732
N3	C9	1.457233
C4	C5	1.531945
C4	C6	1.527827
C4	H14	1.092454
C4	H13	1.095277
C5	C7	1.529511
C5	H16	1.092465
C5	H15	1.094657
C6	H17	1.094265
C6	H18	1.093495
C6	C8	1.522276
C7	H19	1.093260
C7	H20	1.091858
C7	C9	1.529087
C8	H22	1.091117
C8	H21	1.091607
C9	H24	1.089566
C9	H23	1.090088
C11	H25	1.090494
C11	C12	1.515516
C11	H26	1.088853
C12	H29	1.089126
C12	H28	1.091587
C12	H27	1.089823

Solvation input


CPCM Dielectric	-0.01528329Eh
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	-881.46851606	Eh
Nuclear Repulsion	877.50373365	Eh
Electronic Energy	-1758.97224971	Eh
One Electron Energy	-2948.01134149	Eh
Two Electron Energy	1189.03909179	Eh
Potential Energy	-1759.95788147	Eh
Kinetic Energy	878.48936542	Eh
Virial Ratio	2.00339122
Dispersion correction	-0.012402592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.17476	5.31390	-0.86086
y	0.00392	-0.97790	-0.97398
z	-0.63394	1.04419	0.41025
μ [Debye]			3.46470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.46851606	Eh
Final Single Point Energy	-881.48091865
CPCM Dielectric	-0.01528329	Eh
Nuclear Repulsion	877.50373365	Eh
Dispersion correction	-0.012402592	Eh

Report data

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