octhilinone_CONF197_water

Title:	octhilinone_CONF197_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380086
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_CONF197_water
S	-2.967376	0.078704	0.629818
O	-0.212710	0.690481	-1.866344
N	-1.805972	-0.301021	-0.545052
C	1.637778	-1.946216	-0.142982
C	0.483769	-1.750997	0.834038
C	2.920876	-1.232179	0.273086
C	-0.823087	-2.387067	0.374666
C	2.879412	0.278849	0.074500
C	-1.484222	-1.693438	-0.809647
C	4.170420	0.969142	0.494634
C	4.161734	2.463596	0.211608
C	-1.103799	0.776139	-1.025953
C	-1.614113	1.983374	-0.394993
C	-2.591291	1.743361	0.492630
H	1.353115	-1.602696	-1.141238
H	1.832590	-3.018828	-0.234513
H	0.324147	-0.686945	1.034359
H	0.762589	-2.190909	1.795486
H	3.757298	-1.635100	-0.306166
H	3.144425	-1.461774	1.321008
H	-1.528464	-2.423539	1.209849
H	-0.651666	-3.427912	0.086059
H	2.042688	0.713540	0.630379
H	2.678401	0.493372	-0.980002
H	-2.397571	-2.219515	-1.091824
H	-0.838936	-1.698838	-1.686431
H	4.343100	0.798941	1.561580
H	5.014952	0.506040	-0.025360
H	3.339995	2.962104	0.729472
H	5.088737	2.939541	0.534264
H	4.045067	2.663425	-0.855245
H	-1.229533	2.963375	-0.631843
H	-3.137338	2.461143	1.086937

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	1.695102
S1	C14	1.712117
O2	C12	1.227857
N3	C12	1.372802
N3	C9	1.453396
C4	C6	1.526205
C4	H15	1.093414
C4	H16	1.093995
C4	C5	1.524603
C5	H18	1.093456
C5	C7	1.524297
C5	H17	1.094447
C6	H20	1.095823
C6	C8	1.524586
C6	H19	1.094294
C7	H21	1.093809
C7	H22	1.093635
C7	C9	1.523423
C8	H24	1.094715
C8	C10	1.523062
C8	H23	1.094561
C9	H26	1.088657
C9	H25	1.091140
C10	H28	1.094574
C10	C11	1.521043
C10	H27	1.094148
C11	H30	1.090855
C11	H31	1.091658
C11	H29	1.091764
C12	C13	1.454630
C13	C14	1.341774
C13	H32	1.079074
C14	H33	1.080083

Solvation input


CPCM Dielectric	-0.02371017Eh
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	-958.85500142	Eh
Nuclear Repulsion	1040.44833040	Eh
Electronic Energy	-1999.30333182	Eh
One Electron Energy	-3375.92048593	Eh
Two Electron Energy	1376.61715412	Eh
Potential Energy	-1914.38137724	Eh
Kinetic Energy	955.52637583	Eh
Virial Ratio	2.00348355
Dispersion correction	-0.014428839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.61418	-27.10967	-1.49549
y	-3.27734	2.88649	-0.39085
z	3.60676	-1.99935	1.60741
μ [Debye]			5.66829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85500142	Eh
Final Single Point Energy	-958.86943025
CPCM Dielectric	-0.02371017	Eh
Nuclear Repulsion	1040.4483304	Eh
Dispersion correction	-0.014428839	Eh

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