molinate_CONF4_octanol

Title:	molinate_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367289
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_CONF4_octanol
S	1.717557	-0.760938	-0.613310
O	1.027133	1.699241	0.044026
N	-0.627146	0.440656	-0.859648
C	-2.032827	-1.069631	1.144451
C	-3.033683	0.064100	0.900650
C	-1.521891	-1.785003	-0.104995
C	-2.380827	1.415797	0.618267
C	-1.139806	-0.858738	-1.262835
C	-1.617691	1.498458	-0.695132
C	0.626283	0.646678	-0.419908
C	3.247333	-0.100444	0.101883
C	3.287037	-0.156640	1.615649
H	-1.185332	-0.674013	1.713483
H	-2.488870	-1.823839	1.790150
H	-3.721889	-0.202502	0.090848
H	-3.655595	0.177626	1.791742
H	-2.289430	-2.467521	-0.478982
H	-0.671755	-2.410272	0.174838
H	-1.707690	1.663881	1.444474
H	-3.146043	2.196939	0.600293
H	-0.432632	-1.353636	-1.932347
H	-2.018207	-0.656486	-1.875064
H	-2.311888	1.417969	-1.533940
H	-1.129473	2.467175	-0.786735
H	4.032917	-0.725382	-0.325183
H	3.406666	0.909327	-0.273410
H	3.178638	-1.179043	1.977227
H	4.245177	0.224122	1.974329
H	2.500551	0.448205	2.064582

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	1.813275
S1	C10	1.791554
O2	C10	1.218115
N3	C8	1.453893
N3	C10	1.344210
N3	C9	1.458489
C4	C5	1.531828
C4	H13	1.094787
C4	H14	1.092580
C4	C6	1.527720
C5	C7	1.527431
C5	H16	1.092569
C5	H15	1.095666
C6	C8	1.531192
C6	H17	1.093075
C6	H18	1.091787
C7	H19	1.094202
C7	H20	1.093646
C7	C9	1.521258
C8	H21	1.092367
C8	H22	1.089641
C9	H23	1.091781
C9	H24	1.088651
C11	C12	1.515329
C11	H25	1.090906
C11	H26	1.088976
C12	H28	1.091633
C12	H27	1.089861
C12	H29	1.089008

Solvation input


CPCM Dielectric	-0.01520837Eh
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	-881.46802224	Eh
Nuclear Repulsion	881.18499626	Eh
Electronic Energy	-1762.65301850	Eh
One Electron Energy	-2955.33054434	Eh
Two Electron Energy	1192.67752584	Eh
Potential Energy	-1759.96031508	Eh
Kinetic Energy	878.49229285	Eh
Virial Ratio	2.00338731
Dispersion correction	-0.012470569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.01110	6.03644	-0.97466
y	-2.05418	1.12094	-0.93324
z	6.18092	-6.42862	-0.24770
μ [Debye]			3.48723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.46802224	Eh
Final Single Point Energy	-881.48049281
CPCM Dielectric	-0.01520837	Eh
Nuclear Repulsion	881.18499626	Eh
Dispersion correction	-0.012470569	Eh

Report data

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