esprocarb_CONF100_gas

Title:	esprocarb_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368130
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_CONF100_gas
S	-0.481965	1.761595	-0.142716
O	0.446483	0.154871	1.727920
N	1.856816	0.489551	-0.024696
C	2.832563	-0.468357	0.512306
C	2.730777	-1.865218	-0.135167
C	4.250925	0.089795	0.504010
C	1.353297	-2.489184	0.065149
C	3.122628	-1.931359	-1.608676
C	2.150008	1.227980	-1.244303
C	0.702836	0.669129	0.662462
C	2.618386	2.659188	-1.015982
C	-1.931790	1.487446	0.921541
C	-2.776722	0.337799	0.463089
C	-2.553634	-0.951853	0.937870
C	-3.796276	0.544454	-0.460949
C	-3.334234	-2.008209	0.493485
C	-4.577607	-0.510533	-0.905163
C	-4.347348	-1.792610	-0.429075
H	2.562671	-0.603168	1.559598
H	3.452587	-2.476935	0.419761
H	4.640882	0.292888	-0.493414
H	4.308817	1.011788	1.081640
H	4.923435	-0.631030	0.969637
H	0.583741	-1.949867	-0.489653
H	1.347983	-3.519283	-0.294253
H	1.059402	-2.498458	1.113926
H	4.097548	-1.485040	-1.810429
H	3.176974	-2.971424	-1.932731
H	2.383851	-1.442670	-2.245739
H	2.916528	0.682734	-1.790114
H	1.272357	1.217784	-1.895458
H	3.554639	2.688010	-0.460331
H	2.783686	3.152513	-1.974201
H	1.881667	3.243561	-0.467192
H	-2.489129	2.423754	0.876432
H	-1.578685	1.358221	1.943205
H	-1.762531	-1.126582	1.654504
H	-3.981754	1.543611	-0.837728
H	-3.150741	-3.005226	0.872207
H	-5.367841	-0.330701	-1.622253
H	-4.956283	-2.618365	-0.772828

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	1.801540
S1	C12	1.819284
O2	C10	1.210528
N3	C9	1.455569
N3	C4	1.469027
N3	C10	1.355029
C4	C6	1.524255
C4	H19	1.089879
C4	C5	1.542985
C5	C7	1.525422
C5	C8	1.526156
C5	H20	1.096883
C6	H21	1.090031
C6	H22	1.089532
C6	H23	1.090260
C7	H25	1.091010
C7	H24	1.091277
C7	H26	1.089217
C8	H27	1.091043
C8	H28	1.090734
C8	H29	1.091081
C9	C11	1.523110
C9	H30	1.087546
C9	H31	1.092876
C11	H33	1.090357
C11	H32	1.089104
C11	H34	1.088769
C12	C13	1.498592
C12	H36	1.088660
C12	H35	1.090566
C13	C15	1.391418
C13	C14	1.392260
C14	C16	1.386615
C14	H37	1.081637
C15	H38	1.083826
C15	C17	1.385930
C16	H39	1.082194
C16	C18	1.387083
C17	C18	1.386867
C17	H40	1.082140
C18	H41	1.082053

Total SCF energy

	Value	Units
Total Energy	-1113.71788968	Eh
Nuclear Repulsion	1514.57176157	Eh
Electronic Energy	-2628.28965125	Eh
One Electron Energy	-4529.11724839	Eh
Two Electron Energy	1900.82759714	Eh
Potential Energy	-2223.40140193	Eh
Kinetic Energy	1109.68351225	Eh
Virial Ratio	2.00363561
Dispersion correction	-0.020697384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.60996	-19.92076	0.68920
y	-6.54374	6.56178	0.01804
z	-6.25473	5.59565	-0.65909
μ [Debye]			2.42435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71788968	Eh
Final Single Point Energy	-1113.73858706
Nuclear Repulsion	1514.57176157	Eh
Dispersion correction	-0.020697384	Eh

Report data

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