esprocarb_CONF24_gas

Title:	esprocarb_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368111
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_CONF24_gas
S	-0.485710	1.993110	-0.142183
O	0.206375	0.164424	1.615497
N	1.718247	0.498738	-0.051638
C	2.583564	-0.584127	0.423833
C	2.518663	-1.812265	-0.505970
C	4.004634	-0.081466	0.653551
C	3.233826	-3.002927	0.130043
C	1.080310	-2.190420	-0.847267
C	2.079481	1.191408	-1.277182
C	0.557566	0.729698	0.606314
C	2.699997	2.566141	-1.066360
C	-2.012483	1.679481	0.789407
C	-2.722727	0.433443	0.350997
C	-2.846025	-0.654116	1.206479
C	-3.274839	0.350446	-0.924824
C	-3.516701	-1.799411	0.799264
C	-3.940940	-0.791991	-1.334395
C	-4.064910	-1.872536	-0.471036
H	2.175753	-0.885521	1.389072
H	3.042218	-1.574110	-1.441053
H	4.602843	-0.835299	1.162756
H	4.516933	0.161972	-0.279828
H	4.001029	0.807937	1.283006
H	4.295692	-2.821201	0.293385
H	2.785173	-3.257329	1.092950
H	3.154162	-3.882957	-0.508737
H	1.058269	-3.097727	-1.452392
H	0.494812	-2.378661	0.054295
H	0.564643	-1.414042	-1.412536
H	2.779859	0.555381	-1.819496
H	1.202616	1.272137	-1.924270
H	3.631162	2.503164	-0.505153
H	2.920754	3.026307	-2.030012
H	2.027285	3.233275	-0.528938
H	-2.623159	2.564603	0.600985
H	-1.778311	1.661261	1.852205
H	-2.405420	-0.608614	2.193356
H	-3.172911	1.186795	-1.606629
H	-3.604112	-2.638517	1.477075
H	-4.365072	-0.840495	-2.328890
H	-4.585376	-2.766115	-0.789831

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	1.815836
S1	C10	1.801356
O2	C10	1.208851
N3	C9	1.453355
N3	C4	1.465416
N3	C10	1.354040
C4	C6	1.524755
C4	H19	1.090337
C4	C5	1.541775
C5	C8	1.525891
C5	H20	1.097820
C5	C7	1.527628
C6	H22	1.092204
C6	H21	1.088764
C6	H23	1.089617
C7	H26	1.090339
C7	H24	1.089617
C7	H25	1.092337
C8	H29	1.090048
C8	H27	1.090811
C8	H28	1.091355
C9	C11	1.522950
C9	H30	1.090488
C9	H31	1.092764
C11	H32	1.089031
C11	H34	1.089234
C11	H33	1.090464
C12	H35	1.091728
C12	H36	1.088443
C12	C13	1.499754
C13	C15	1.392636
C13	C14	1.389186
C14	H37	1.081725
C14	C16	1.388283
C15	H38	1.083848
C15	C17	1.384414
C16	C18	1.385476
C16	H39	1.082205
C17	C18	1.388645
C17	H40	1.082248
C18	H41	1.082127

Total SCF energy

	Value	Units
Total Energy	-1113.71969481	Eh
Nuclear Repulsion	1520.91489708	Eh
Electronic Energy	-2634.63459188	Eh
One Electron Energy	-4541.88711790	Eh
Two Electron Energy	1907.25252602	Eh
Potential Energy	-2223.40560397	Eh
Kinetic Energy	1109.68590916	Eh
Virial Ratio	2.00363507
Dispersion correction	-0.020554063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.34258	-19.68513	0.65745
y	-8.91418	8.88392	-0.03026
z	-4.68853	4.00101	-0.68752
μ [Debye]			2.41918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71969481	Eh
Final Single Point Energy	-1113.74024887
Nuclear Repulsion	1520.91489708	Eh
Dispersion correction	-0.020554063	Eh

Report data

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