esprocarb_CONF65_gas

Title:	esprocarb_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368087
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_CONF65_gas
S	-0.568990	1.367188	-0.747574
O	0.162903	-1.163230	-0.684327
N	1.661473	0.289020	0.217935
C	2.557158	-0.795390	0.639206
C	3.867217	-0.806677	-0.164599
C	2.772150	-0.761612	2.151462
C	4.788495	-1.930927	0.304813
C	3.598954	-0.949275	-1.659411
C	2.035690	1.665659	0.501132
C	0.494924	-0.038129	-0.388539
C	2.621194	2.432626	-0.677940
C	-2.017850	0.503721	-1.430093
C	-3.021512	0.110507	-0.389114
C	-3.992833	1.017593	0.023202
C	-3.004069	-1.158783	0.180975
C	-4.928346	0.667639	0.983811
C	-3.940584	-1.510749	1.141540
C	-4.904429	-0.600117	1.546866
H	2.026933	-1.719545	0.407316
H	4.391564	0.142110	0.009531
H	3.466105	0.019725	2.467382
H	1.825518	-0.607230	2.668677
H	3.180123	-1.709351	2.499187
H	4.288401	-2.900530	0.243084
H	5.677524	-1.983973	-0.324429
H	5.128629	-1.794760	1.330933
H	3.088426	-1.889869	-1.875170
H	2.978252	-0.144736	-2.051674
H	4.534658	-0.943893	-2.220473
H	1.173040	2.202508	0.903822
H	2.762762	1.647731	1.312311
H	1.933219	2.464345	-1.521529
H	2.825692	3.461824	-0.380232
H	3.558207	1.994239	-1.018676
H	-1.661268	-0.353549	-1.998460
H	-2.449510	1.214259	-2.136221
H	-4.019013	2.009363	-0.413773
H	-2.249529	-1.869815	-0.126068
H	-5.679126	1.384225	1.290093
H	-3.916407	-2.502326	1.575006
H	-5.635758	-0.877214	2.294831

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	C12	1.819506
S1	C10	1.798815
O2	C10	1.209785
N3	C10	1.354870
N3	C4	1.468219
N3	C9	1.454432
C4	C6	1.527835
C4	H19	1.090401
C4	C5	1.537038
C5	C8	1.525373
C5	C7	1.527429
C5	H20	1.097933
C6	H21	1.091726
C6	H23	1.088836
C6	H22	1.089705
C7	H24	1.092719
C7	H26	1.089566
C7	H25	1.090473
C8	H27	1.091745
C8	H29	1.091037
C8	H28	1.089231
C9	H31	1.089480
C9	C11	1.523570
C9	H30	1.092946
C11	H32	1.089017
C11	H33	1.090733
C11	H34	1.089164
C12	C13	1.498530
C12	H36	1.090785
C12	H35	1.088625
C13	C14	1.391501
C13	C15	1.391547
C14	C16	1.385793
C14	H37	1.084085
C15	C17	1.386948
C15	H38	1.081283
C16	H39	1.082116
C16	C18	1.387375
C17	H40	1.082452
C17	C18	1.386556
C18	H41	1.082163

Total SCF energy

	Value	Units
Total Energy	-1113.71981781	Eh
Nuclear Repulsion	1487.39972768	Eh
Electronic Energy	-2601.11954549	Eh
One Electron Energy	-4474.75318052	Eh
Two Electron Energy	1873.63363503	Eh
Potential Energy	-2223.40117236	Eh
Kinetic Energy	1109.68135455	Eh
Virial Ratio	2.00363930
Dispersion correction	-0.019593015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.72239	-24.98221	0.74018
y	-2.69168	3.19540	0.50372
z	2.41840	-2.03428	0.38413
μ [Debye]			2.47634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71981781	Eh
Final Single Point Energy	-1113.73941083
Nuclear Repulsion	1487.39972768	Eh
Dispersion correction	-0.019593015	Eh

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