esprocarb_CONF21_gas

Title:	esprocarb_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368114
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_CONF21_gas
S	-0.482898	2.065960	-0.031604
O	0.248824	0.215805	1.685816
N	1.705871	0.542772	-0.030405
C	2.567851	-0.560623	0.403505
C	2.424947	-1.783235	-0.525382
C	4.009202	-0.090137	0.565697
C	3.196921	-2.977834	0.031415
C	0.962238	-2.163093	-0.739002
C	2.031848	1.235991	-1.265593
C	0.572604	0.785098	0.669871
C	2.672426	2.603964	-1.072831
C	-2.012073	1.679495	0.868570
C	-2.664410	0.418739	0.383627
C	-2.751494	-0.699147	1.203701
C	-3.188746	0.348525	-0.904592
C	-3.356307	-1.862807	0.748087
C	-3.789692	-0.811642	-1.362036
C	-3.875372	-1.923677	-0.534889
H	2.201085	-0.854797	1.387366
H	2.861638	-1.535757	-1.501711
H	4.481754	0.147509	-0.389815
H	4.054637	0.795714	1.198336
H	4.614202	-0.859213	1.042846
H	2.851926	-3.232201	1.036304
H	3.045939	-3.856517	-0.596329
H	4.270989	-2.801151	0.080863
H	0.387521	-1.373151	-1.222181
H	0.888148	-3.048894	-1.371344
H	0.469265	-2.390122	0.207752
H	2.708656	0.596140	-1.832570
H	1.134271	1.327866	-1.881479
H	2.868236	3.061383	-2.043167
H	2.024410	3.279251	-0.515674
H	3.619792	2.531335	-0.540460
H	-2.651493	2.546701	0.690730
H	-1.794689	1.641887	1.934573
H	-2.332465	-0.663243	2.200200
H	-3.115350	1.208935	-1.559192
H	-3.415233	-2.725583	1.398558
H	-4.192293	-0.849605	-2.365788
H	-4.343547	-2.831756	-0.891635

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	1.801877
S1	C12	1.816052
O2	C10	1.208748
N3	C9	1.453445
N3	C4	1.465868
N3	C10	1.354032
C4	C6	1.524846
C4	H19	1.090430
C4	C5	1.542087
C5	C8	1.526251
C5	H20	1.097799
C5	C7	1.527427
C6	H21	1.092147
C6	H23	1.088657
C6	H22	1.089508
C7	H25	1.090386
C7	H26	1.089626
C7	H24	1.092486
C8	H27	1.089849
C8	H28	1.090866
C8	H29	1.091287
C9	C11	1.522776
C9	H30	1.090386
C9	H31	1.092429
C11	H34	1.089126
C11	H33	1.089202
C11	H32	1.090470
C12	H36	1.088592
C12	H35	1.092031
C12	C13	1.500073
C13	C15	1.392611
C13	C14	1.389163
C14	H37	1.081612
C14	C16	1.388340
C15	H38	1.083602
C15	C17	1.384333
C16	C18	1.385338
C16	H39	1.082112
C17	C18	1.388573
C17	H40	1.082149
C18	H41	1.082157

Total SCF energy

	Value	Units
Total Energy	-1113.71936183	Eh
Nuclear Repulsion	1527.67914861	Eh
Electronic Energy	-2641.39851044	Eh
One Electron Energy	-4555.41798358	Eh
Two Electron Energy	1914.01947314	Eh
Potential Energy	-2223.40639426	Eh
Kinetic Energy	1109.68703242	Eh
Virial Ratio	2.00363375
Dispersion correction	-0.020963375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.81441	-19.19820	0.61621
y	-9.13736	9.07696	-0.06040
z	-5.29435	4.55917	-0.73518
μ [Debye]			2.44311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71936183	Eh
Final Single Point Energy	-1113.74032521
Nuclear Repulsion	1527.67914861	Eh
Dispersion correction	-0.020963375	Eh

Report data

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