octhilinone_CONF112_water

Title:	octhilinone_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380116
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_CONF112_water
S	-1.613097	0.582183	1.208444
O	-2.160663	0.302189	-2.507542
N	-1.855791	-0.180261	-0.285444
C	2.205016	-1.949888	-0.565523
C	0.797546	-1.463934	-0.902905
C	2.655743	-1.676227	0.869886
C	-0.289579	-2.091198	-0.041558
C	2.539603	-0.222185	1.319445
C	-1.693206	-1.621298	-0.393926
C	3.339556	0.764344	0.478175
C	3.242773	2.188158	1.004684
C	-2.012302	0.675732	-1.345848
C	-1.975307	2.042581	-0.852082
C	-1.764917	2.119957	0.471132
H	2.907779	-1.488105	-1.264282
H	2.268080	-3.026495	-0.751093
H	0.589440	-1.683552	-1.954276
H	0.759875	-0.373507	-0.814061
H	3.696594	-1.998679	0.972088
H	2.085540	-2.304097	1.560592
H	-0.097540	-1.904721	1.019409
H	-0.275869	-3.178326	-0.158247
H	2.873230	-0.152209	2.359713
H	1.487602	0.084228	1.328488
H	-2.432525	-2.112617	0.240790
H	-1.937229	-1.879622	-1.423460
H	4.388381	0.452087	0.452450
H	2.992311	0.742143	-0.558701
H	2.208042	2.537239	1.010101
H	3.617257	2.259969	2.027636
H	3.819901	2.883802	0.394083
H	-2.099044	2.893960	-1.503560
H	-1.691302	3.009018	1.079951

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	1.694675
S1	C14	1.712141
O2	C12	1.229259
N3	C12	1.371742
N3	C9	1.454232
C4	C5	1.526745
C4	C6	1.529197
C4	H16	1.094302
C4	H15	1.093336
C5	H17	1.094039
C5	H18	1.094689
C5	C7	1.522242
C6	H19	1.094437
C6	C8	1.526378
C6	H20	1.093813
C7	H22	1.093459
C7	H21	1.094214
C7	C9	1.521558
C8	H24	1.095754
C8	H23	1.094697
C8	C10	1.523450
C9	H26	1.089137
C9	H25	1.091261
C10	C11	1.521126
C10	H28	1.093702
C10	H27	1.094623
C11	H30	1.091708
C11	H29	1.092042
C11	H31	1.090794
C12	C13	1.453771
C13	C14	1.342068
C13	H32	1.079157
C14	H33	1.080051

Solvation input


CPCM Dielectric	-0.02604467Eh
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	-958.85490373	Eh
Nuclear Repulsion	1056.21338014	Eh
Electronic Energy	-2015.06828387	Eh
One Electron Energy	-3406.76974394	Eh
Two Electron Energy	1391.70146008	Eh
Potential Energy	-1914.37499606	Eh
Kinetic Energy	955.52009234	Eh
Virial Ratio	2.00349005
Dispersion correction	-0.015127213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.80161	-23.25769	0.54392
y	-5.00177	5.14836	0.14659
z	3.76455	-1.56733	2.19723
μ [Debye]			5.76553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85490373	Eh
Final Single Point Energy	-958.87003094
CPCM Dielectric	-0.02604467	Eh
Nuclear Repulsion	1056.21338014	Eh
Dispersion correction	-0.015127213	Eh

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