octhilinone_CONF30_water

Title:	octhilinone_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380059
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_CONF30_water
S	-3.151941	-0.161528	0.724075
O	-0.711155	1.024491	-1.888715
N	-2.013722	-0.284289	-0.524104
C	1.527542	-1.208870	-0.100240
C	0.378046	-1.511114	0.852686
C	2.674425	-0.470253	0.578062
C	-0.767552	-2.299773	0.230295
C	3.795424	-0.108828	-0.388668
C	-1.498187	-1.589196	-0.902559
C	4.988765	0.585358	0.260754
C	4.661575	1.946419	0.858750
C	-1.549024	0.917497	-0.995548
C	-2.220031	1.990255	-0.280229
C	-3.082997	1.547596	0.647212
H	1.171576	-0.605779	-0.939672
H	1.898085	-2.145276	-0.531592
H	-0.001440	-0.574576	1.275927
H	0.760373	-2.083382	1.702843
H	3.078326	-1.085108	1.390094
H	2.280239	0.435156	1.050464
H	-1.484199	-2.576960	1.009172
H	-0.393647	-3.243756	-0.175537
H	3.394474	0.531949	-1.181951
H	4.142114	-1.020810	-0.884944
H	-2.322317	-2.208333	-1.261208
H	-0.841958	-1.423320	-1.754728
H	5.408690	-0.063611	1.035624
H	5.775536	0.707058	-0.488553
H	4.221796	2.610133	0.111080
H	3.956428	1.873550	1.687674
H	5.558427	2.435014	1.242126
H	-2.024446	3.030612	-0.490156
H	-3.706077	2.133601	1.306853

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	1.693683
S1	C14	1.712240
O2	C12	1.229317
N3	C12	1.372040
N3	C9	1.453199
C4	C6	1.523479
C4	H15	1.093196
C4	H16	1.095547
C4	C5	1.523404
C5	H18	1.093815
C5	C7	1.523728
C5	H17	1.095557
C6	H20	1.094674
C6	H19	1.095709
C6	C8	1.523756
C7	H21	1.094105
C7	H22	1.093439
C7	C9	1.523846
C8	H24	1.094621
C8	C10	1.525682
C8	H23	1.095744
C9	H26	1.088275
C9	H25	1.091398
C10	C11	1.522215
C10	H28	1.093289
C10	H27	1.094496
C11	H31	1.090892
C11	H30	1.090714
C11	H29	1.092214
C12	C13	1.453527
C13	C14	1.341940
C13	H32	1.079197
C14	H33	1.080165

Solvation input


CPCM Dielectric	-0.02457629Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.85567785	Eh
Nuclear Repulsion	1021.33471364	Eh
Electronic Energy	-1980.19039149	Eh
One Electron Energy	-3337.54904629	Eh
Two Electron Energy	1357.35865480	Eh
Potential Energy	-1914.37984920	Eh
Kinetic Energy	955.52417135	Eh
Virial Ratio	2.00348657
Dispersion correction	-0.013548534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.24366	-30.56656	-1.32290
y	-3.17987	2.45845	-0.72142
z	3.88773	-2.21752	1.67021
μ [Debye]			5.71770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85567785	Eh
Final Single Point Energy	-958.86922638
CPCM Dielectric	-0.02457629	Eh
Nuclear Repulsion	1021.33471364	Eh
Dispersion correction	-0.013548534	Eh

Report data

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