octhilinone_CONF16_gas

Title:	octhilinone_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380421
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_CONF16_gas
S	-1.814008	0.353534	1.283467
O	-1.036915	0.485057	-2.398843
N	-1.520522	-0.237918	-0.276646
C	1.501272	-1.520736	-0.511920
C	0.589212	-2.743337	-0.563283
C	1.851556	-1.066296	0.900225
C	-0.786195	-2.614259	0.088862
C	2.862805	0.075482	0.949172
C	-1.751385	-1.637182	-0.576850
C	2.338349	1.394923	0.395327
C	3.339121	2.532024	0.540704
C	-1.246327	0.728972	-1.229823
C	-1.258818	2.031786	-0.564891
C	-1.547165	1.961451	0.740254
H	1.063716	-0.704465	-1.088135
H	2.429050	-1.776782	-1.034098
H	1.104977	-3.583691	-0.087768
H	0.448761	-3.033559	-1.608876
H	2.251728	-1.920673	1.456506
H	0.948660	-0.755546	1.435516
H	-0.691311	-2.382162	1.154242
H	-1.266245	-3.596101	0.052618
H	3.769402	-0.213610	0.406486
H	3.172761	0.229572	1.987545
H	-2.778345	-1.886712	-0.294978
H	-1.691573	-1.721588	-1.662507
H	2.070967	1.282599	-0.658252
H	1.408918	1.653759	0.910952
H	2.946060	3.466787	0.140988
H	3.596355	2.703622	1.587014
H	4.266289	2.313596	0.009243
H	-1.052127	2.942391	-1.104571
H	-1.610288	2.775134	1.446799

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	1.694079
S1	C14	1.718046
O2	C12	1.212417
N3	C12	1.385137
N3	C9	1.449607
C4	H16	1.094989
C4	H15	1.090769
C4	C6	1.524260
C4	C5	1.526186
C5	H18	1.094175
C5	C7	1.527645
C5	H17	1.094679
C6	H20	1.094679
C6	H19	1.095238
C6	C8	1.526000
C7	H21	1.094489
C7	H22	1.093515
C7	C9	1.526252
C8	H24	1.094548
C8	H23	1.095445
C8	C10	1.524048
C9	H25	1.093784
C9	H26	1.090575
C10	C11	1.521735
C10	H28	1.093941
C10	H27	1.092766
C11	H30	1.091045
C11	H29	1.089978
C11	H31	1.090780
C12	C13	1.462742
C13	C14	1.338467
C13	H32	1.078507
C14	H33	1.079477

Total SCF energy

	Value	Units
Total Energy	-958.84278478	Eh
Nuclear Repulsion	1078.46193172	Eh
Electronic Energy	-2037.30471650	Eh
One Electron Energy	-3451.26712185	Eh
Two Electron Energy	1413.96240536	Eh
Potential Energy	-1914.38096886	Eh
Kinetic Energy	955.53818408	Eh
Virial Ratio	2.00345837
Dispersion correction	-0.016647849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.55029	-19.84297	-0.29268
y	-4.05404	4.02483	-0.02920
z	2.45352	-1.17215	1.28138
μ [Debye]			3.34170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84278478	Eh
Final Single Point Energy	-958.85943263
Nuclear Repulsion	1078.46193172	Eh
Dispersion correction	-0.016647849	Eh

Report data

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