octhilinone_CONF190_gas

Title:	octhilinone_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380408
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_CONF190_gas
S	-3.459490	-0.584616	0.739470
O	-2.475341	1.557599	-2.194826
N	-2.528631	-0.057011	-0.572170
C	2.321500	-0.068645	0.731326
C	1.231115	-0.619503	-0.178257
C	3.695530	-0.660628	0.444440
C	-0.141293	-0.024677	0.106517
C	4.778666	-0.125402	1.373545
C	-1.210629	-0.602917	-0.810221
C	6.155160	-0.748687	1.159286
C	6.777393	-0.430403	-0.193920
C	-3.041601	1.026512	-1.264360
C	-4.333299	1.366725	-0.666586
C	-4.650196	0.603457	0.386879
H	2.053349	-0.259748	1.776049
H	2.365624	1.020518	0.627218
H	1.188519	-1.709112	-0.071168
H	1.500052	-0.429946	-1.222773
H	3.959337	-0.458726	-0.598232
H	3.647333	-1.751499	0.537237
H	-0.112886	1.060087	-0.024651
H	-0.413711	-0.205940	1.151296
H	4.469873	-0.296454	2.409701
H	4.851854	0.961661	1.258394
H	-1.255714	-1.691109	-0.713375
H	-0.972746	-0.387226	-1.852316
H	6.825852	-0.401000	1.949332
H	6.083735	-1.833751	1.283273
H	7.783300	-0.843426	-0.272280
H	6.195892	-0.840186	-1.020118
H	6.852772	0.647561	-0.348534
H	-4.941832	2.168411	-1.054179
H	-5.538975	0.657230	0.996961

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	1.692709
S1	C14	1.718610
O2	C12	1.211805
N3	C9	1.446309
N3	C12	1.384300
C4	H16	1.095017
C4	H15	1.095386
C4	C6	1.523386
C4	C5	1.523064
C5	H18	1.095113
C5	C7	1.522635
C5	H17	1.095687
C6	H20	1.095871
C6	H19	1.094314
C6	C8	1.524102
C7	H21	1.093035
C7	H22	1.094820
C7	C9	1.522580
C8	H24	1.095592
C8	H23	1.094637
C8	C10	1.526148
C9	H26	1.090446
C9	H25	1.093423
C10	H27	1.093109
C10	H28	1.094458
C10	C11	1.523038
C11	H29	1.090219
C11	H30	1.090261
C11	H31	1.091602
C12	C13	1.463408
C13	C14	1.338951
C13	H32	1.078537
C14	H33	1.079361

Total SCF energy

	Value	Units
Total Energy	-958.84659955	Eh
Nuclear Repulsion	956.01869793	Eh
Electronic Energy	-1914.86529748	Eh
One Electron Energy	-3206.26166583	Eh
Two Electron Energy	1291.39636835	Eh
Potential Energy	-1914.38472292	Eh
Kinetic Energy	955.53812337	Eh
Virial Ratio	2.00346242
Dispersion correction	-0.011530113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.99781	-42.23286	-0.23505
y	-4.04661	3.34742	-0.69919
z	4.58226	-3.40664	1.17563
μ [Debye]			3.52771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84659955	Eh
Final Single Point Energy	-958.85812966
Nuclear Repulsion	956.01869793	Eh
Dispersion correction	-0.011530113	Eh

Report data

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