octhilinone_CONF75_gas

Title:	octhilinone_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380292
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_CONF75_gas
S	-1.169937	0.778427	0.950724
O	-3.180716	-0.197886	-2.075539
N	-1.881696	-0.243217	-0.194800
C	1.418245	-1.919574	0.433055
C	0.777138	-1.551171	-0.901036
C	2.808163	-1.323659	0.638118
C	-0.601499	-2.162267	-1.125623
C	2.821083	0.193167	0.792291
C	-1.683685	-1.679784	-0.165820
C	4.209175	0.751847	1.077082
C	4.215872	2.265083	1.237547
C	-2.618781	0.391939	-1.177131
C	-2.577649	1.829483	-0.908827
C	-1.853012	2.148425	0.171871
H	1.482202	-3.010351	0.501547
H	0.780185	-1.606730	1.267154
H	1.436494	-1.884300	-1.708117
H	0.711847	-0.465118	-1.007458
H	3.454497	-1.611935	-0.198079
H	3.256740	-1.771265	1.530462
H	-0.544300	-3.251862	-1.036531
H	-0.933748	-1.955419	-2.144582
H	2.142273	0.478316	1.603875
H	2.422770	0.669107	-0.108945
H	-1.465532	-1.973761	0.862339
H	-2.636974	-2.140995	-0.426706
H	4.609145	0.285736	1.982766
H	4.888283	0.466559	0.267928
H	3.860285	2.760458	0.332597
H	3.567897	2.578663	2.057856
H	5.216641	2.643052	1.447354
H	-3.091716	2.537984	-1.538994
H	-1.668496	3.132115	0.576300

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	1.691917
S1	C14	1.717585
O2	C12	1.212766
N3	C12	1.382639
N3	C9	1.450439
C4	H16	1.095771
C4	C6	1.526118
C4	H15	1.094795
C4	C5	1.525299
C5	H18	1.093206
C5	C7	1.524637
C5	H17	1.094123
C6	H20	1.094463
C6	C8	1.524696
C6	H19	1.095480
C7	H21	1.094727
C7	H22	1.091537
C7	C9	1.524840
C8	H24	1.094257
C8	C10	1.523164
C8	H23	1.095793
C9	H25	1.091386
C9	H26	1.090659
C10	H28	1.094215
C10	C11	1.521735
C10	H27	1.094303
C11	H30	1.091380
C11	H31	1.090146
C11	H29	1.091225
C12	C13	1.462946
C13	C14	1.339676
C13	H32	1.078587
C14	H33	1.079470

Total SCF energy

	Value	Units
Total Energy	-958.84481256	Eh
Nuclear Repulsion	1034.95707661	Eh
Electronic Energy	-1993.80188917	Eh
One Electron Energy	-3364.08989023	Eh
Two Electron Energy	1370.28800106	Eh
Potential Energy	-1914.38244446	Eh
Kinetic Energy	955.53763190	Eh
Virial Ratio	2.00346107
Dispersion correction	-0.014100294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.09860	-25.22126	0.87734
y	-4.02056	4.39586	0.37531
z	3.96319	-2.92727	1.03592
μ [Debye]			3.57998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84481256	Eh
Final Single Point Energy	-958.85891286
Nuclear Repulsion	1034.95707661	Eh
Dispersion correction	-0.014100294	Eh

Report data

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