octhilinone_CONF58_gas

Title:	octhilinone_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380306
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_CONF58_gas
S	-3.441196	-0.124408	1.007217
O	-2.665263	0.696169	-2.584433
N	-2.613669	-0.180524	-0.469091
C	2.322966	0.001346	0.436768
C	1.148648	-0.771592	-0.149801
C	3.654508	-0.718018	0.265363
C	-0.181124	-0.046362	0.005391
C	4.830359	0.029042	0.881086
C	-1.336426	-0.850374	-0.575702
C	6.161272	-0.687999	0.692283
C	7.331125	0.050771	1.325538
C	-3.160124	0.587207	-1.483551
C	-4.386407	1.198023	-0.969392
C	-4.629679	0.905854	0.314488
H	2.141569	0.184880	1.501210
H	2.378727	0.988783	-0.033124
H	1.089954	-1.755115	0.329538
H	1.335271	-0.964884	-1.211415
H	3.844171	-0.878666	-0.801383
H	3.587970	-1.716590	0.711052
H	-0.138965	0.923346	-0.497431
H	-0.368963	0.158799	1.064240
H	4.646975	0.177654	1.950915
H	4.893651	1.032538	0.446285
H	-1.407134	-1.829324	-0.093818
H	-1.174785	-1.031141	-1.638825
H	6.092898	-1.694945	1.115260
H	6.349562	-0.824491	-0.376880
H	7.189964	0.168317	2.401238
H	8.270451	-0.481460	1.174113
H	7.446921	1.049046	0.900409
H	-5.006682	1.827004	-1.588170
H	-5.460584	1.234988	0.919791

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	1.693350
S1	C14	1.718664
O2	C12	1.211900
N3	C9	1.446172
N3	C12	1.384613
C4	C6	1.523111
C4	H16	1.094961
C4	H15	1.095275
C4	C5	1.523325
C5	H18	1.095086
C5	C7	1.522609
C5	H17	1.095686
C6	C8	1.523102
C6	H19	1.095320
C6	H20	1.095542
C7	H22	1.094777
C7	C9	1.522770
C7	H21	1.093134
C8	H24	1.095473
C8	H23	1.095559
C8	C10	1.523523
C9	H25	1.093414
C9	H26	1.090429
C10	H27	1.094315
C10	H28	1.094163
C10	C11	1.521627
C11	H29	1.091272
C11	H31	1.091190
C11	H30	1.090198
C12	C13	1.463293
C13	C14	1.338989
C13	H32	1.078538
C14	H33	1.079409

Total SCF energy

	Value	Units
Total Energy	-958.84793779	Eh
Nuclear Repulsion	950.17306965	Eh
Electronic Energy	-1909.02100744	Eh
One Electron Energy	-3194.55810316	Eh
Two Electron Energy	1285.53709573	Eh
Potential Energy	-1914.38409463	Eh
Kinetic Energy	955.53615684	Eh
Virial Ratio	2.00346589
Dispersion correction	-0.011246703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.12356	-43.28549	-0.16193
y	-3.00025	2.79289	-0.20736
z	5.84750	-4.50879	1.33871
μ [Debye]			3.46782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84793779	Eh
Final Single Point Energy	-958.85918449
Nuclear Repulsion	950.17306965	Eh
Dispersion correction	-0.011246703	Eh

Report data

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