octhilinone_CONF302_gas

Title:	octhilinone_CONF302_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380378
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_CONF302_gas
S	-2.252267	0.161763	1.065189
O	-0.471214	0.694335	-2.204062
N	-1.625748	-0.219461	-0.458098
C	1.099025	-1.350827	0.963666
C	0.251931	-2.511102	0.436799
C	2.334259	-1.050403	0.120465
C	-0.369675	-2.331591	-0.949830
C	3.270871	-0.027647	0.762433
C	-1.688133	-1.568175	-0.989317
C	2.728714	1.399398	0.832336
C	2.605439	2.072021	-0.528772
C	-0.983876	0.813734	-1.109184
C	-1.045038	1.994201	-0.249272
C	-1.679087	1.773408	0.910774
H	1.424688	-1.609813	1.976670
H	0.493698	-0.449476	1.076327
H	-0.535557	-2.742409	1.162556
H	0.890157	-3.399475	0.408918
H	2.040927	-0.709562	-0.876066
H	2.888992	-1.981868	-0.034166
H	-0.583145	-3.316759	-1.374170
H	0.335831	-1.862508	-1.636426
H	4.215984	-0.012902	0.210434
H	3.519965	-0.367938	1.772885
H	-2.452386	-2.110398	-0.428188
H	-2.042881	-1.501341	-2.019315
H	1.758471	1.410527	1.337741
H	3.396618	1.993329	1.462177
H	2.266332	3.104072	-0.428637
H	3.569717	2.096032	-1.040022
H	1.900840	1.562339	-1.185337
H	-0.609060	2.935069	-0.546124
H	-1.859161	2.477250	1.709154

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	1.690639
S1	C14	1.717492
O2	C12	1.214840
N3	C12	1.379639
N3	C9	1.450901
C4	H16	1.091580
C4	H15	1.095129
C4	C6	1.525466
C4	C5	1.530162
C5	C7	1.530150
C5	H17	1.095611
C5	H18	1.094220
C6	C8	1.528200
C6	H20	1.095110
C6	H19	1.093293
C7	H21	1.093705
C7	H22	1.090501
C7	C9	1.524039
C8	H23	1.094604
C8	H24	1.094924
C8	C10	1.528162
C9	H26	1.091425
C9	H25	1.092224
C10	H28	1.093412
C10	H27	1.094043
C10	C11	1.523231
C11	H29	1.090940
C11	H30	1.091689
C11	H31	1.089639
C12	C13	1.461743
C13	C14	1.340326
C13	H32	1.078624
C14	H33	1.079459

Total SCF energy

	Value	Units
Total Energy	-958.84137291	Eh
Nuclear Repulsion	1088.87200160	Eh
Electronic Energy	-2047.71337451	Eh
One Electron Energy	-3472.17879980	Eh
Two Electron Energy	1424.46542529	Eh
Potential Energy	-1914.36683142	Eh
Kinetic Energy	955.52545851	Eh
Virial Ratio	2.00347025
Dispersion correction	-0.017542951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.67583	-20.25903	-0.58320
y	-4.14120	3.93728	-0.20393
z	1.68447	-0.48555	1.19893
μ [Debye]			3.42826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84137291	Eh
Final Single Point Energy	-958.85891586
Nuclear Repulsion	1088.8720016	Eh
Dispersion correction	-0.017542951	Eh

Report data

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