octhilinone_CONF188_gas

Title:	octhilinone_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380411
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_CONF188_gas
S	-1.474103	1.168506	-1.467009
O	-3.409154	-0.725810	1.145253
N	-2.072292	-0.171411	-0.624508
C	1.866054	-1.992934	0.545880
C	0.755769	-1.360384	-0.285850
C	3.240198	-1.362288	0.342726
C	-0.569126	-2.095061	-0.134520
C	3.334348	0.101420	0.756914
C	-1.702105	-1.528181	-0.978721
C	4.747448	0.659942	0.640710
C	4.844650	2.123961	1.043643
C	-2.909256	0.121602	0.436300
C	-3.050865	1.575908	0.506584
C	-2.350438	2.224460	-0.433204
H	1.928655	-3.058681	0.304434
H	1.594697	-1.941679	1.605643
H	1.054124	-1.351966	-1.341174
H	0.630252	-0.313801	0.003285
H	3.532469	-1.460548	-0.708592
H	3.976996	-1.937850	0.911750
H	-0.881193	-2.101590	0.912543
H	-0.441067	-3.143879	-0.420911
H	2.985556	0.209865	1.790136
H	2.659608	0.710445	0.147069
H	-2.595515	-2.142822	-0.862339
H	-1.439446	-1.546025	-2.039148
H	5.423584	0.063717	1.260937
H	5.100209	0.539181	-0.388120
H	4.213713	2.751356	0.411831
H	4.523422	2.272362	2.075911
H	5.866018	2.496115	0.960670
H	-3.667737	2.048892	1.254324
H	-2.287896	3.290373	-0.591831

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	1.718067
S1	N3	1.692045
O2	C12	1.212691
N3	C12	1.382635
N3	C9	1.450286
C4	C6	1.525535
C4	H15	1.094546
C4	H16	1.095153
C4	C5	1.524673
C5	H17	1.096720
C5	H18	1.093019
C5	C7	1.522497
C6	C8	1.524092
C6	H19	1.095603
C6	H20	1.094500
C7	H21	1.092598
C7	H22	1.094732
C7	C9	1.522389
C8	H23	1.095885
C8	C10	1.523910
C8	H24	1.094576
C9	H26	1.092618
C9	H25	1.090646
C10	C11	1.521563
C10	H28	1.094310
C10	H27	1.094224
C11	H31	1.090218
C11	H30	1.091232
C11	H29	1.091280
C12	C13	1.462874
C13	C14	1.339559
C13	H32	1.078592
C14	H33	1.079465

Total SCF energy

	Value	Units
Total Energy	-958.84596068	Eh
Nuclear Repulsion	1003.41828085	Eh
Electronic Energy	-1962.26424154	Eh
One Electron Energy	-3301.08011168	Eh
Two Electron Energy	1338.81587014	Eh
Potential Energy	-1914.38176475	Eh
Kinetic Energy	955.53580407	Eh
Virial Ratio	2.00346419
Dispersion correction	-0.012644184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.15343	-29.34051	0.81292
y	-4.41005	5.11364	0.70359
z	5.25072	-6.11798	-0.86726
μ [Debye]			3.51100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84596068	Eh
Final Single Point Energy	-958.85860486
Nuclear Repulsion	1003.41828085	Eh
Dispersion correction	-0.012644184	Eh

Report data

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