octhilinone_CONF569_gas

Title:	octhilinone_CONF569_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380309
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_CONF569_gas
S	-3.246612	-0.177789	0.741467
O	-1.335748	1.520003	-2.021728
N	-2.114665	-0.008313	-0.505152
C	2.232031	-2.117496	0.922033
C	1.084574	-2.051467	-0.083517
C	3.031908	-0.827675	1.094345
C	0.049935	-0.977854	0.228056
C	3.662306	-0.308890	-0.192747
C	-1.120232	-1.031099	-0.744517
C	4.504849	0.950667	-0.006819
C	5.755872	0.746111	0.837377
C	-2.115707	1.219120	-1.144020
C	-3.193303	2.022064	-0.564267
C	-3.844423	1.402164	0.428195
H	2.913223	-2.918823	0.619780
H	1.831762	-2.415931	1.895946
H	0.593487	-3.029706	-0.110526
H	1.477801	-1.891936	-1.092017
H	3.811188	-1.015128	1.838077
H	2.398300	-0.045639	1.525478
H	0.500389	0.016094	0.171814
H	-0.313781	-1.099417	1.253919
H	2.877392	-0.093083	-0.923644
H	4.280080	-1.096879	-0.638897
H	-1.605994	-2.010161	-0.713899
H	-0.768383	-0.883538	-1.766222
H	4.798059	1.324610	-0.990996
H	3.885682	1.735585	0.438181
H	6.390636	-0.036236	0.417019
H	6.350622	1.658435	0.887488
H	5.519002	0.460705	1.862657
H	-3.410136	3.017589	-0.917914
H	-4.668552	1.781132	1.013271

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	1.692361
S1	C14	1.718071
O2	C12	1.212121
N3	C12	1.383743
N3	C9	1.446473
C4	C6	1.527460
C4	H16	1.094434
C4	H15	1.094305
C4	C5	1.527137
C5	H18	1.094143
C5	C7	1.523220
C5	H17	1.094919
C6	H20	1.094950
C6	H19	1.093414
C6	C8	1.524187
C7	H22	1.095199
C7	C9	1.522506
C7	H21	1.092705
C8	H24	1.096185
C8	H23	1.094017
C8	C10	1.526739
C9	H26	1.090620
C9	H25	1.093373
C10	H28	1.094298
C10	H27	1.092891
C10	C11	1.523013
C11	H30	1.090217
C11	H31	1.090304
C11	H29	1.091647
C12	C13	1.463573
C13	C14	1.339109
C13	H32	1.078496
C14	H33	1.079407

Total SCF energy

	Value	Units
Total Energy	-958.84424819	Eh
Nuclear Repulsion	992.67674624	Eh
Electronic Energy	-1951.52099444	Eh
One Electron Energy	-3279.65348727	Eh
Two Electron Energy	1328.13249283	Eh
Potential Energy	-1914.38013177	Eh
Kinetic Energy	955.53588358	Eh
Virial Ratio	2.00346231
Dispersion correction	-0.012607838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.41377	-34.99513	-0.58136
y	-6.12736	5.58385	-0.54351
z	4.54947	-3.48336	1.06611
μ [Debye]			3.38162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84424819	Eh
Final Single Point Energy	-958.85685603
Nuclear Repulsion	992.67674624	Eh
Dispersion correction	-0.012607838	Eh

Report data

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