octhilinone_CONF81_gas

Title:	octhilinone_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380287
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_CONF81_gas
S	-3.221770	-0.580007	0.349965
O	-0.821332	1.985304	-1.012132
N	-1.802081	0.337546	0.249116
C	1.467223	-0.901383	-0.743855
C	0.351615	-1.749414	-0.136525
C	2.709232	-0.777760	0.131082
C	-0.175426	-1.273050	1.213468
C	3.836501	-0.019551	-0.560367
C	-0.738602	0.143424	1.211617
C	5.120921	0.082193	0.257594
C	4.974004	0.873489	1.550814
C	-1.759714	1.248878	-0.792296
C	-3.016655	1.139914	-1.532664
C	-3.854298	0.224206	-1.030286
H	1.095102	0.096575	-0.992043
H	1.750771	-1.352422	-1.699776
H	0.707867	-2.776857	-0.015958
H	-0.478845	-1.805858	-0.845833
H	3.061988	-1.776830	0.413781
H	2.453910	-0.272289	1.067318
H	0.614435	-1.308244	1.968160
H	-0.940031	-1.973358	1.564961
H	3.488315	0.986630	-0.817179
H	4.061244	-0.510729	-1.512313
H	0.030345	0.871182	0.952603
H	-1.099071	0.404785	2.210554
H	5.487265	-0.924024	0.484152
H	5.893245	0.549941	-0.358671
H	4.602267	1.881020	1.355329
H	4.281455	0.397669	2.245873
H	5.930374	0.970380	2.065304
H	-3.217229	1.754546	-2.395964
H	-4.834725	-0.043569	-1.393845

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	C14	1.718122
S1	N3	1.693396
O2	C12	1.212935
N3	C12	1.384507
N3	C9	1.447439
C4	C6	1.524265
C4	H16	1.094359
C4	H15	1.093614
C4	C5	1.527281
C5	H17	1.094117
C5	H18	1.093603
C5	C7	1.525508
C6	H19	1.096584
C6	H20	1.094179
C6	C8	1.524375
C7	C9	1.524326
C7	H21	1.093014
C7	H22	1.094806
C8	C10	1.526154
C8	H24	1.094517
C8	H23	1.095256
C9	H26	1.093674
C9	H25	1.089954
C10	H28	1.093186
C10	C11	1.523204
C10	H27	1.094536
C11	H29	1.091568
C11	H31	1.090290
C11	H30	1.090475
C12	C13	1.462846
C13	C14	1.338862
C13	H32	1.078559
C14	H33	1.079405

Total SCF energy

	Value	Units
Total Energy	-958.84491204	Eh
Nuclear Repulsion	1022.16018629	Eh
Electronic Energy	-1981.00509833	Eh
One Electron Energy	-3338.73952074	Eh
Two Electron Energy	1357.73442241	Eh
Potential Energy	-1914.37667103	Eh
Kinetic Energy	955.53175899	Eh
Virial Ratio	2.00346734
Dispersion correction	-0.013888613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.04724	-31.90054	-0.85330
y	-4.56041	3.60120	-0.95920
z	4.20209	-3.85501	0.34708
μ [Debye]			3.38035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84491204	Eh
Final Single Point Energy	-958.85880066
Nuclear Repulsion	1022.16018629	Eh
Dispersion correction	-0.013888613	Eh

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