esprocarb_CONF11_gas

Title:	esprocarb_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368127
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF11_gas
S	-0.491352	1.954201	0.055579
O	0.355304	0.084507	1.703072
N	1.755383	0.526622	-0.032797
C	2.699377	-0.516312	0.381481
C	2.627318	-1.746160	-0.544933
C	4.108525	0.051196	0.518557
C	3.486674	-2.883812	0.003867
C	1.191644	-2.225307	-0.739029
C	2.013537	1.251819	-1.266222
C	0.626730	0.695947	0.695310
C	2.582766	2.651305	-1.073541
C	-1.975251	1.551651	1.024853
C	-2.735039	0.391642	0.455670
C	-2.654430	-0.871312	1.031854
C	-3.527319	0.563908	-0.676389
C	-3.351959	-1.939441	0.484885
C	-4.224346	-0.500581	-1.222688
C	-4.137125	-1.758758	-0.642706
H	2.372081	-0.836028	1.371210
H	3.033705	-1.471535	-1.527018
H	4.103029	0.948298	1.136768
H	4.767655	-0.668524	1.000855
H	4.553956	0.303031	-0.446220
H	3.175656	-3.156660	1.015030
H	3.385732	-3.773704	-0.617953
H	4.546894	-2.634785	0.035916
H	0.562277	-1.480745	-1.225973
H	1.170669	-3.121740	-1.360122
H	0.724929	-2.472474	0.215923
H	2.709893	0.655875	-1.856835
H	1.097470	1.299999	-1.859454
H	1.915696	3.282030	-0.487422
H	3.548804	2.625810	-0.571525
H	2.722033	3.131086	-2.042787
H	-2.572163	2.464378	0.994026
H	-1.678687	1.384009	2.058456
H	-2.034841	-1.019977	1.905551
H	-3.594713	1.542391	-1.137810
H	-3.279660	-2.916803	0.943821
H	-4.837538	-0.349034	-2.101391
H	-4.681090	-2.592270	-1.067427

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	C10	1.800713
S1	C12	1.817552
O2	C10	1.209593
N3	C9	1.453923
N3	C4	1.466445
N3	C10	1.353761
C4	C6	1.525304
C4	H19	1.090369
C4	C5	1.541415
C5	H20	1.097752
C5	C8	1.525914
C5	C7	1.527719
C6	H21	1.089499
C6	H23	1.092073
C6	H22	1.088605
C7	H26	1.089545
C7	H25	1.090301
C7	H24	1.092533
C8	H28	1.090774
C8	H29	1.091260
C8	H27	1.089766
C9	H30	1.090360
C9	C11	1.523059
C9	H31	1.092440
C11	H33	1.088990
C11	H34	1.090423
C11	H32	1.089189
C12	C13	1.498956
C12	H36	1.088296
C12	H35	1.091020
C13	C15	1.392459
C13	C14	1.390517
C14	H37	1.081359
C14	C16	1.388028
C15	H38	1.083919
C15	C17	1.384712
C16	H39	1.082167
C16	C18	1.385855
C17	C18	1.388163
C17	H40	1.082169
C18	H41	1.082141

Total SCF energy

	Value	Units
Total Energy	-1113.72012308	Eh
Nuclear Repulsion	1515.89207722	Eh
Electronic Energy	-2629.61220031	Eh
One Electron Energy	-4531.78742928	Eh
Two Electron Energy	1902.17522897	Eh
Potential Energy	-2223.40513233	Eh
Kinetic Energy	1109.68500925	Eh
Virial Ratio	2.00363627
Dispersion correction	-0.020476562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.63088	-20.01190	0.61898
y	-8.27957	8.29268	0.01312
z	-5.58279	4.83482	-0.74797
μ [Debye]			2.46798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72012308	Eh
Final Single Point Energy	-1113.74059964
Nuclear Repulsion	1515.89207722	Eh
Dispersion correction	-0.020476562	Eh

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