esprocarb_CONF58_gas

Title:	esprocarb_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368093
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_CONF58_gas
S	-0.447894	1.889010	0.518984
O	0.389650	-0.311535	1.706691
N	1.813025	0.538246	0.150178
C	2.858308	-0.441564	0.469058
C	3.013359	-1.505051	-0.631159
C	4.170021	0.263057	0.813323
C	4.116991	-2.498276	-0.272901
C	1.706490	-2.252031	-0.876938
C	2.036069	1.483819	-0.933620
C	0.666147	0.515991	0.868847
C	1.351935	1.124190	-2.245349
C	-1.930448	1.316731	1.403767
C	-2.779663	0.407017	0.569014
C	-2.667470	-0.975810	0.675286
C	-3.687359	0.937787	-0.343395
C	-3.447860	-1.806648	-0.115442
C	-4.467705	0.109110	-1.133075
C	-4.348954	-1.268993	-1.021866
H	2.515378	-0.952507	1.369420
H	3.311995	-1.002863	-1.560465
H	4.715757	0.603981	-0.068816
H	3.986272	1.124701	1.454585
H	4.831705	-0.409329	1.356945
H	4.162047	-3.301645	-1.008945
H	5.103352	-2.036477	-0.239964
H	3.930420	-2.959651	0.699924
H	0.892287	-1.590709	-1.170243
H	1.830365	-2.989899	-1.670890
H	1.386682	-2.781909	0.022035
H	1.737914	2.486660	-0.618051
H	3.111816	1.549901	-1.093268
H	0.273734	1.036107	-2.123269
H	1.540194	1.904146	-2.984057
H	1.728131	0.186019	-2.651190
H	-2.468241	2.231547	1.657142
H	-1.614401	0.848272	2.334127
H	-1.960537	-1.400868	1.374945
H	-3.783639	2.013336	-0.437832
H	-3.350216	-2.880352	-0.021268
H	-5.170712	0.539147	-1.834560
H	-4.957753	-1.919178	-1.636396

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	1.802407
S1	C12	1.818876
O2	C10	1.209641
N3	C9	1.455498
N3	C4	1.467763
N3	C10	1.353628
C4	H19	1.090557
C4	C5	1.538026
C4	C6	1.528267
C5	C7	1.527366
C5	H20	1.097718
C5	C8	1.525219
C6	H23	1.088785
C6	H21	1.091891
C6	H22	1.089684
C7	H26	1.092732
C7	H25	1.089611
C7	H24	1.090501
C8	H29	1.091421
C8	H28	1.090942
C8	H27	1.089175
C9	H30	1.092781
C9	H31	1.089535
C9	C11	1.522500
C11	H32	1.088660
C11	H33	1.090625
C11	H34	1.089218
C12	H36	1.088535
C12	H35	1.091013
C12	C13	1.498519
C13	C14	1.391435
C13	C15	1.392163
C14	H37	1.081643
C14	C16	1.387282
C15	H38	1.083971
C15	C17	1.385366
C16	H39	1.082240
C16	C18	1.386596
C17	C18	1.387673
C17	H40	1.082235
C18	H41	1.082139

Total SCF energy

	Value	Units
Total Energy	-1113.71958355	Eh
Nuclear Repulsion	1511.07471118	Eh
Electronic Energy	-2624.79429473	Eh
One Electron Energy	-4522.11509881	Eh
Two Electron Energy	1897.32080408	Eh
Potential Energy	-2223.39947392	Eh
Kinetic Energy	1109.67989037	Eh
Virial Ratio	2.00364041
Dispersion correction	-0.020432493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.57972	-19.92940	0.65032
y	-9.01175	9.21412	0.20238
z	-8.60094	7.90092	-0.70001
μ [Debye]			2.48251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71958355	Eh
Final Single Point Energy	-1113.74001604
Nuclear Repulsion	1511.07471118	Eh
Dispersion correction	-0.020432493	Eh

Report data

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