octhilinone_CONF242_gas

Title:	octhilinone_CONF242_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380392
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_CONF242_gas
S	-3.119494	-0.813026	0.404973
O	-1.314975	2.117533	-1.128816
N	-1.910671	0.358102	0.219088
C	1.550881	-0.156450	-0.877487
C	0.630342	-1.216469	-0.272104
C	2.736272	0.251707	-0.005077
C	0.059167	-0.870798	1.099076
C	3.658891	-0.902803	0.369268
C	-0.787914	0.396356	1.131891
C	4.869763	-0.491138	1.202860
C	5.855846	0.406509	0.466809
C	-2.084528	1.222711	-0.848118
C	-3.324748	0.849640	-1.528162
C	-3.948248	-0.193553	-0.966785
H	0.973669	0.734949	-1.133571
H	1.930535	-0.541782	-1.828711
H	1.165418	-2.165940	-0.186581
H	-0.190629	-1.409059	-0.968354
H	2.382667	0.741025	0.909931
H	3.301121	1.017955	-0.542099
H	0.865730	-0.743595	1.827115
H	-0.530207	-1.716985	1.466417
H	4.001277	-1.402398	-0.544156
H	3.094086	-1.656395	0.926414
H	-0.201393	1.268234	0.842865
H	-1.150833	0.580586	2.146886
H	4.528165	0.010412	2.113677
H	5.390525	-1.392617	1.535790
H	5.419700	1.371771	0.209226
H	6.739161	0.604064	1.074554
H	6.193598	-0.058974	-0.461078
H	-3.673859	1.384661	-2.397172
H	-4.871824	-0.656865	-1.279022

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	1.693324
S1	C14	1.718226
O2	C12	1.213140
N3	C12	1.384451
N3	C9	1.447500
C4	H15	1.092403
C4	H16	1.094278
C4	C6	1.527365
C4	C5	1.528895
C5	H18	1.093549
C5	C7	1.525078
C5	H17	1.093213
C6	H20	1.092970
C6	H19	1.096225
C6	C8	1.524550
C7	H21	1.093968
C7	H22	1.094684
C7	C9	1.524566
C8	C10	1.526615
C8	H24	1.094220
C8	H23	1.095978
C9	H25	1.089823
C9	H26	1.093556
C10	H28	1.093023
C10	C11	1.523122
C10	H27	1.094454
C11	H31	1.091662
C11	H30	1.090242
C11	H29	1.090093
C12	C13	1.462801
C13	H32	1.078566
C13	C14	1.338711
C14	H33	1.079418

Total SCF energy

	Value	Units
Total Energy	-958.84377806	Eh
Nuclear Repulsion	1021.44901184	Eh
Electronic Energy	-1980.29278990	Eh
One Electron Energy	-3337.26237722	Eh
Two Electron Energy	1356.96958732	Eh
Potential Energy	-1914.37544653	Eh
Kinetic Energy	955.53166846	Eh
Virial Ratio	2.00346625
Dispersion correction	-0.014225837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.36368	-34.00080	-0.63712
y	-3.75050	2.64389	-1.10661
z	3.53913	-3.09857	0.44057
μ [Debye]			3.43341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84377806	Eh
Final Single Point Energy	-958.8580039
Nuclear Repulsion	1021.44901184	Eh
Dispersion correction	-0.014225837	Eh

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