molinate_CONF15_octanol

Title:	molinate_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367295
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_CONF15_octanol
S	1.886212	-0.543650	-0.258285
O	0.804034	1.799735	0.236859
N	-0.612780	0.286442	-0.673110
C	-2.578098	-1.249941	0.827771
C	-3.263703	0.104047	1.002674
C	-2.254667	-1.585391	-0.628372
C	-2.414384	1.327012	0.676440
C	-0.905770	-1.066483	-1.117828
C	-1.699163	1.259228	-0.668042
C	0.581059	0.681398	-0.195751
C	3.250003	0.386210	0.498718
C	4.490909	-0.487534	0.482946
H	-1.672381	-1.305765	1.441522
H	-3.250530	-2.017555	1.218142
H	-4.160562	0.113417	0.373987
H	-3.619403	0.194893	2.032429
H	-3.061177	-1.222857	-1.271523
H	-2.234012	-2.668538	-0.769488
H	-1.671054	1.489895	1.461341
H	-3.054766	2.213351	0.678439
H	-0.136593	-1.736830	-0.735433
H	-0.860292	-1.123797	-2.209417
H	-2.394542	0.989400	-1.465036
H	-1.300188	2.237810	-0.932876
H	3.419331	1.302016	-0.065691
H	2.981108	0.655975	1.519257
H	4.351711	-1.406165	1.053546
H	4.785324	-0.757350	-0.531584
H	5.320660	0.057847	0.933455

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	1.791111
S1	C11	1.815935
O2	C10	1.219650
N3	C10	1.345033
N3	C8	1.453968
N3	C9	1.458275
C4	H14	1.092605
C4	H13	1.095504
C4	C5	1.527720
C4	C6	1.528884
C5	H15	1.095304
C5	H16	1.093239
C5	C7	1.524275
C6	H18	1.092496
C6	H17	1.093404
C6	C8	1.525895
C7	H20	1.093476
C7	C9	1.524391
C7	H19	1.093225
C8	H22	1.094038
C8	H21	1.089598
C9	H24	1.089468
C9	H23	1.091585
C11	H26	1.089301
C11	H25	1.089004
C11	C12	1.517737
C12	H29	1.090360
C12	H28	1.090299
C12	H27	1.090341

Solvation input


CPCM Dielectric	-0.01589228Eh
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	-881.46807342	Eh
Nuclear Repulsion	862.38265635	Eh
Electronic Energy	-1743.85072977	Eh
One Electron Energy	-2917.66310833	Eh
Two Electron Energy	1173.81237856	Eh
Potential Energy	-1759.94867162	Eh
Kinetic Energy	878.48059821	Eh
Virial Ratio	2.00340073
Dispersion correction	-0.011517748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.24607	5.44972	-0.79634
y	-3.16299	2.08931	-1.07368
z	2.62176	-2.96725	-0.34549
μ [Debye]			3.50944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.46807342	Eh
Final Single Point Energy	-881.47959117
CPCM Dielectric	-0.01589228	Eh
Nuclear Repulsion	862.38265635	Eh
Dispersion correction	-0.011517748	Eh

Report data

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