octhilinone_CONF8_gas

Title:	octhilinone_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380289
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_CONF8_gas
S	-1.873389	0.388429	1.207343
O	-1.095042	0.236494	-2.475279
N	-1.615047	-0.319748	-0.310254
C	1.363190	-1.660151	-0.684957
C	0.512641	-2.882661	-0.352902
C	1.710075	-0.779074	0.507838
C	-0.846561	-2.629112	0.299602
C	2.488014	0.469044	0.112961
C	-1.816507	-1.744990	-0.485891
C	2.769940	1.396748	1.287371
C	3.521063	2.656333	0.882636
C	-1.280419	0.563524	-1.322171
C	-1.190748	1.901885	-0.737453
C	-1.481859	1.934230	0.568901
H	0.873349	-1.066071	-1.459349
H	2.292528	-2.013666	-1.143243
H	1.079286	-3.544960	0.309179
H	0.351233	-3.451374	-1.273708
H	2.287353	-1.358282	1.237383
H	0.800515	-0.468420	1.029010
H	-0.720138	-2.231152	1.311230
H	-1.335547	-3.597542	0.434825
H	1.922577	1.016647	-0.648831
H	3.432110	0.182196	-0.362961
H	-2.845169	-1.985882	-0.203942
H	-1.732602	-1.929635	-1.557700
H	1.821544	1.671797	1.759911
H	3.339839	0.857429	2.050118
H	2.955857	3.233150	0.148638
H	3.710256	3.306026	1.737639
H	4.485671	2.415003	0.433438
H	-0.921289	2.760110	-1.332658
H	-1.492555	2.793990	1.221429

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	1.694508
S1	C14	1.717674
O2	C12	1.212836
N3	C12	1.384240
N3	C9	1.450086
C4	H16	1.094837
C4	H15	1.092043
C4	C6	1.522953
C4	C5	1.525852
C5	H18	1.094244
C5	C7	1.528882
C5	H17	1.094567
C6	H20	1.093355
C6	C8	1.522799
C6	H19	1.095887
C7	H21	1.094416
C7	H22	1.093275
C7	C9	1.529531
C8	H24	1.095491
C8	H23	1.095406
C8	C10	1.522943
C9	H25	1.093467
C9	H26	1.090829
C10	H28	1.094273
C10	C11	1.521365
C10	H27	1.094715
C11	H30	1.090378
C11	H29	1.091297
C11	H31	1.091095
C12	C13	1.463266
C13	C14	1.338788
C13	H32	1.078623
C14	H33	1.079395

Total SCF energy

	Value	Units
Total Energy	-958.84352847	Eh
Nuclear Repulsion	1074.54063232	Eh
Electronic Energy	-2033.38416078	Eh
One Electron Energy	-3443.39111894	Eh
Two Electron Energy	1410.00695816	Eh
Potential Energy	-1914.37525772	Eh
Kinetic Energy	955.53172926	Eh
Virial Ratio	2.00346592
Dispersion correction	-0.016281419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.97107	-20.20708	-0.23601
y	-3.12752	3.17530	0.04778
z	3.43979	-2.12491	1.31488
μ [Debye]			3.39774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84352847	Eh
Final Single Point Energy	-958.85980988
Nuclear Repulsion	1074.54063232	Eh
Dispersion correction	-0.016281419	Eh

Report data

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