octhilinone_CONF111_water

Title:	octhilinone_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380117
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_CONF111_water
S	-1.375358	0.612265	1.152898
O	-2.088501	0.103000	-2.510297
N	-1.790788	-0.227384	-0.259581
C	1.980247	-2.089763	-0.268410
C	0.582972	-2.044154	-0.883787
C	2.287601	-0.940055	0.692493
C	-0.533066	-2.324866	0.121935
C	2.329127	0.432013	0.027381
C	-1.864132	-1.680368	-0.236315
C	2.522886	1.588440	1.003673
C	3.842310	1.551122	1.761708
C	-1.833565	0.546176	-1.392425
C	-1.542962	1.923395	-1.029459
C	-1.278105	2.079519	0.277378
H	2.724113	-2.087319	-1.070919
H	2.109638	-3.040561	0.258058
H	0.518004	-2.770771	-1.697209
H	0.436614	-1.069468	-1.355328
H	3.249314	-1.143915	1.171008
H	1.551300	-0.920150	1.503553
H	-0.241350	-1.998788	1.124572
H	-0.699313	-3.401118	0.205296
H	1.400230	0.606414	-0.523959
H	3.130443	0.448121	-0.720062
H	-2.639997	-1.986007	0.467415
H	-2.194912	-1.988542	-1.227250
H	2.455274	2.529609	0.451343
H	1.691753	1.597634	1.716083
H	3.961971	2.435869	2.388556
H	3.916171	0.681365	2.415749
H	4.691361	1.519086	1.075511
H	-1.536149	2.720984	-1.756375
H	-1.035776	2.992660	0.800562

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	1.694901
S1	C14	1.711382
O2	C12	1.229242
N3	C12	1.372429
N3	C9	1.455020
C4	C5	1.527464
C4	H16	1.094499
C4	H15	1.094241
C4	C6	1.529585
C5	C7	1.528338
C5	H18	1.092604
C5	H17	1.092634
C6	H19	1.093356
C6	H20	1.095607
C6	C8	1.525342
C7	H22	1.092202
C7	H21	1.093941
C7	C9	1.521663
C8	H23	1.094185
C8	H24	1.095919
C8	C10	1.525782
C9	H26	1.089192
C9	H25	1.091154
C10	H28	1.094712
C10	H27	1.093361
C10	C11	1.522133
C11	H30	1.090735
C11	H29	1.090887
C11	H31	1.092145
C12	C13	1.453591
C13	C14	1.342515
C13	H32	1.079167
C14	H33	1.079940

Solvation input


CPCM Dielectric	-0.02597883Eh
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	-958.85305781	Eh
Nuclear Repulsion	1073.27798491	Eh
Electronic Energy	-2032.13104272	Eh
One Electron Energy	-3440.85222225	Eh
Two Electron Energy	1408.72117953	Eh
Potential Energy	-1914.37229262	Eh
Kinetic Energy	955.51923481	Eh
Virial Ratio	2.00348902
Dispersion correction	-0.016389098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.11274	-21.47851	0.63423
y	-4.73003	5.01722	0.28718
z	4.88808	-2.70951	2.17858
μ [Debye]			5.81340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85305781	Eh
Final Single Point Energy	-958.86944691
CPCM Dielectric	-0.02597883	Eh
Nuclear Repulsion	1073.27798491	Eh
Dispersion correction	-0.016389098	Eh

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