octhilinone_CONF225_octanol

Title:	octhilinone_CONF225_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380222
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF225_octanol
S	-1.993677	1.149486	-1.482977
O	-3.498406	-0.925892	1.269014
N	-2.314512	-0.231593	-0.557398
C	1.966463	-1.237758	0.469045
C	0.708157	-0.860581	-0.303527
C	3.140116	-0.309488	0.180635
C	-0.452855	-1.810678	-0.043720
C	4.398215	-0.676755	0.958722
C	-1.700297	-1.513311	-0.863430
C	5.618746	0.174142	0.617601
C	5.460963	1.651558	0.949250
C	-3.170560	-0.033657	0.495970
C	-3.584082	1.361462	0.503192
C	-3.032683	2.079554	-0.487190
H	2.249218	-2.267671	0.225300
H	1.748985	-1.228781	1.542711
H	0.933462	-0.847236	-1.376037
H	0.423288	0.161945	-0.037443
H	2.843691	0.718957	0.409715
H	3.360732	-0.329424	-0.892869
H	-0.710282	-1.813349	1.018870
H	-0.148978	-2.832930	-0.287883
H	4.638639	-1.727645	0.767900
H	4.195174	-0.605059	2.033077
H	-2.455073	-2.281871	-0.694375
H	-1.470768	-1.536005	-1.930456
H	6.484180	-0.220144	1.157256
H	5.852198	0.062371	-0.446045
H	6.382565	2.200944	0.749821
H	4.673401	2.124621	0.360880
H	5.215447	1.797506	2.003716
H	-4.268325	1.755416	1.239675
H	-3.172712	3.128904	-0.701440

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	N3	1.693225
S1	C14	1.713520
O2	C12	1.225220
N3	C12	1.371707
N3	C9	1.453863
C4	C6	1.523918
C4	H15	1.095483
C4	H16	1.095507
C4	C5	1.523963
C5	H17	1.096001
C5	C7	1.522542
C5	H18	1.094308
C6	H20	1.096120
C6	C8	1.524178
C6	H19	1.094552
C7	H22	1.094055
C7	H21	1.093331
C7	C9	1.521993
C8	H23	1.094800
C8	H24	1.095721
C8	C10	1.526462
C9	H26	1.091670
C9	H25	1.090390
C10	H27	1.093465
C10	C11	1.522381
C10	H28	1.094685
C11	H29	1.091305
C11	H31	1.092464
C11	H30	1.090973
C12	C13	1.455132
C13	H32	1.079720
C13	C14	1.341847
C14	H33	1.080114

Solvation input


CPCM Dielectric	-0.02078484Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-958.86555449	Eh
Nuclear Repulsion	985.89200391	Eh
Electronic Energy	-1944.75755840	Eh
One Electron Energy	-3266.18136653	Eh
Two Electron Energy	1321.42380814	Eh
Potential Energy	-1914.37896995	Eh
Kinetic Energy	955.51341547	Eh
Virial Ratio	2.00350821
Dispersion correction	-0.012340431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.73751	-33.80502	0.93249
y	-3.63224	4.79971	1.16746
z	4.89305	-6.36711	-1.47405
μ [Debye]			5.33495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86555449	Eh
Final Single Point Energy	-958.87789492
CPCM Dielectric	-0.02078484	Eh
Nuclear Repulsion	985.89200391	Eh
Dispersion correction	-0.012340431	Eh

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