octhilinone_CONF571_water

Title:	octhilinone_CONF571_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379990
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_CONF571_water
S	-2.962509	0.892759	1.009476
O	-2.803879	-0.315350	-2.554685
N	-2.257717	0.480729	-0.476624
C	2.140551	0.297184	0.375738
C	1.319475	-0.866796	-0.171296
C	3.646250	0.147891	0.161974
C	-0.180766	-0.753324	0.084347
C	4.286603	-0.970810	0.976881
C	-0.811886	0.444849	-0.611817
C	5.782965	-1.144256	0.727147
C	6.630613	0.048177	1.148187
C	-3.142964	0.061139	-1.434606
C	-4.490078	0.150142	-0.895473
C	-4.521502	0.568072	0.379736
H	1.934704	0.417649	1.445053
H	1.819378	1.227680	-0.100172
H	1.661645	-1.803518	0.274140
H	1.496209	-0.959798	-1.247953
H	4.123875	1.098708	0.412332
H	3.844651	-0.018434	-0.902810
H	-0.364547	-0.695304	1.161754
H	-0.675082	-1.661335	-0.269396
H	3.790274	-1.919169	0.755160
H	4.116963	-0.781580	2.042654
H	-0.598542	0.419358	-1.680433
H	-0.409832	1.386029	-0.235172
H	6.127589	-2.030376	1.266675
H	5.949363	-1.354142	-0.333933
H	6.395644	0.945560	0.574734
H	6.482827	0.284235	2.203984
H	7.692634	-0.155468	1.004258
H	-5.362082	-0.105896	-1.477282
H	-5.388649	0.713843	1.006512

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	1.712441
S1	N3	1.695581
O2	C12	1.229349
N3	C9	1.452581
N3	C12	1.370200
C4	C6	1.528108
C4	H16	1.093373
C4	H15	1.095591
C4	C5	1.525864
C5	H17	1.092219
C5	C7	1.526091
C5	H18	1.095023
C6	H19	1.093095
C6	C8	1.524997
C6	H20	1.095807
C7	H22	1.092688
C7	H21	1.094508
C7	C9	1.522687
C8	H24	1.095654
C8	C10	1.526941
C8	H23	1.093109
C9	H26	1.090563
C9	H25	1.090003
C10	C11	1.522392
C10	H28	1.094363
C10	H27	1.093190
C11	H29	1.090576
C11	H30	1.091912
C11	H31	1.090906
C12	C13	1.453720
C13	C14	1.342316
C13	H32	1.079096
C14	H33	1.079834

Solvation input


CPCM Dielectric	-0.02598864Eh
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	-958.85440436	Eh
Nuclear Repulsion	970.30466486	Eh
Electronic Energy	-1929.15906922	Eh
One Electron Energy	-3234.91357110	Eh
Two Electron Energy	1305.75450188	Eh
Potential Energy	-1914.37064656	Eh
Kinetic Energy	955.51624220	Eh
Virial Ratio	2.00349357
Dispersion correction	-0.012125997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.07088	-40.13925	-0.06838
y	-4.79833	5.37772	0.57940
z	5.49406	-3.30820	2.18585
μ [Debye]			5.75050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85440436	Eh
Final Single Point Energy	-958.86653035
CPCM Dielectric	-0.02598864	Eh
Nuclear Repulsion	970.30466486	Eh
Dispersion correction	-0.012125997	Eh

Report data

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