octhilinone_CONF320_water

Title:	octhilinone_CONF320_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380051
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_CONF320_water
S	-2.286298	0.538567	1.107709
O	-1.732329	0.213427	-2.603638
N	-2.041555	-0.241481	-0.376393
C	2.066016	-1.714222	0.390726
C	0.773736	-1.324847	-0.316085
C	3.322598	-1.117153	-0.236722
C	-0.439997	-2.025432	0.276363
C	3.350978	0.409051	-0.307071
C	-1.752602	-1.665914	-0.402993
C	3.161195	1.121259	1.029484
C	4.216750	0.769938	2.067964
C	-1.948651	0.598724	-1.456510
C	-2.157421	1.964350	-1.004350
C	-2.339076	2.058660	0.322127
H	2.161034	-2.804470	0.387964
H	1.999476	-1.425880	1.445248
H	0.848626	-1.562530	-1.382535
H	0.636266	-0.240987	-0.254120
H	3.435870	-1.512777	-1.250834
H	4.195233	-1.474648	0.317285
H	-0.504405	-1.814442	1.348858
H	-0.323679	-3.109199	0.191978
H	2.587427	0.759177	-1.007634
H	4.308834	0.717425	-0.737924
H	-2.581824	-2.204880	0.058051
H	-1.732230	-1.954501	-1.452889
H	3.179416	2.199871	0.852190
H	2.166787	0.906184	1.432278
H	5.223086	0.956765	1.686907
H	4.093586	1.365559	2.973537
H	4.168699	-0.279293	2.364015
H	-2.152920	2.803129	-1.683377
H	-2.512299	2.951016	0.905258

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	C14	1.711902
S1	N3	1.694383
O2	C12	1.229289
N3	C9	1.453689
N3	C12	1.371579
C4	H15	1.094384
C4	H16	1.095256
C4	C6	1.526165
C4	C5	1.523543
C5	H17	1.095179
C5	H18	1.094299
C5	C7	1.521500
C6	H19	1.094428
C6	C8	1.528088
C6	H20	1.093718
C7	H22	1.093253
C7	H21	1.094948
C7	C9	1.521088
C8	H24	1.094631
C8	C10	1.526315
C8	H23	1.093795
C9	H25	1.091171
C9	H26	1.089027
C10	H28	1.094234
C10	H27	1.093238
C10	C11	1.521862
C11	H29	1.092163
C11	H30	1.090869
C11	H31	1.091257
C12	C13	1.453605
C13	C14	1.342175
C13	H32	1.079189
C14	H33	1.079976

Solvation input


CPCM Dielectric	-0.02583351Eh
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	-958.85497924	Eh
Nuclear Repulsion	1034.22637063	Eh
Electronic Energy	-1993.08134988	Eh
One Electron Energy	-3362.97753849	Eh
Two Electron Energy	1369.89618861	Eh
Potential Energy	-1914.37724605	Eh
Kinetic Energy	955.52226681	Eh
Virial Ratio	2.00348784
Dispersion correction	-0.014098577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.50865	-27.66538	-0.15673
y	-5.41868	5.64615	0.22747
z	5.80644	-3.56909	2.23735
μ [Debye]			5.73007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85497924	Eh
Final Single Point Energy	-958.86907782
CPCM Dielectric	-0.02583351	Eh
Nuclear Repulsion	1034.22637063	Eh
Dispersion correction	-0.014098577	Eh

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