esprocarb_CONF31_gas

Title:	esprocarb_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368106
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_CONF31_gas
S	-0.507667	1.857350	-0.053372
O	0.516234	-0.122028	-1.461931
N	1.786202	0.548318	0.292777
C	2.897241	-0.355182	-0.044826
C	2.527713	-1.838785	0.134691
C	3.515595	-0.032455	-1.403383
C	3.763615	-2.720734	-0.026008
C	1.882505	-2.091695	1.493935
C	1.974858	1.431653	1.430905
C	0.697379	0.594563	-0.503609
C	2.734714	2.703711	1.086910
C	-1.872507	1.384882	-1.158726
C	-2.768193	0.338078	-0.567413
C	-3.777576	0.701798	0.319634
C	-2.608310	-1.006955	-0.885642
C	-4.610865	-0.254170	0.877362
C	-3.442993	-1.965264	-0.328929
C	-4.445077	-1.593419	0.554378
H	3.659437	-0.133259	0.710403
H	1.811641	-2.110369	-0.643948
H	3.659479	1.042778	-1.511907
H	4.495303	-0.499538	-1.494276
H	2.896052	-0.376857	-2.228036
H	4.191699	-2.664660	-1.026058
H	4.544139	-2.447145	0.688748
H	3.510833	-3.765863	0.155238
H	2.559438	-1.824369	2.310195
H	0.957725	-1.531081	1.625215
H	1.638553	-3.148218	1.611374
H	1.006979	1.673063	1.871987
H	2.508788	0.868471	2.198202
H	3.730564	2.481266	0.701847
H	2.202170	3.285466	0.334991
H	2.853870	3.327811	1.972806
H	-1.445463	1.070627	-2.109407
H	-2.418787	2.313451	-1.329785
H	-3.912780	1.745855	0.577755
H	-1.822487	-1.303419	-1.567435
H	-5.393111	0.046369	1.562467
H	-3.308692	-3.007494	-0.588183
H	-5.096627	-2.341759	0.986423

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	1.802631
S1	C12	1.818742
O2	C10	1.210247
N3	C4	1.471290
N3	C9	1.452999
N3	C10	1.349780
C4	H19	1.095702
C4	C6	1.527151
C4	C5	1.539433
C5	C8	1.525713
C5	C7	1.526798
C5	H20	1.092152
C6	H21	1.090232
C6	H23	1.087428
C6	H22	1.089154
C7	H24	1.089266
C7	H26	1.090433
C7	H25	1.093135
C8	H27	1.093610
C8	H28	1.089376
C8	H29	1.090663
C9	C11	1.521133
C9	H31	1.091329
C9	H30	1.090698
C11	H34	1.090188
C11	H33	1.089690
C11	H32	1.090629
C12	H35	1.088539
C12	H36	1.090836
C12	C13	1.499234
C13	C14	1.392120
C13	C15	1.391383
C14	H37	1.083956
C14	C16	1.385390
C15	H38	1.081781
C15	C17	1.387437
C16	H39	1.082405
C16	C18	1.387585
C17	C18	1.386605
C17	H40	1.082355
C18	H41	1.082217

Total SCF energy

	Value	Units
Total Energy	-1113.71965106	Eh
Nuclear Repulsion	1504.56801618	Eh
Electronic Energy	-2618.28766725	Eh
One Electron Energy	-4509.15980275	Eh
Two Electron Energy	1890.87213550	Eh
Potential Energy	-2223.40182580	Eh
Kinetic Energy	1109.68217473	Eh
Virial Ratio	2.00363841
Dispersion correction	-0.019994408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.64519	-21.07688	0.56830
y	-7.01542	7.20591	0.19049
z	4.84966	-4.19706	0.65260
μ [Debye]			2.25226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.71965106	Eh
Final Single Point Energy	-1113.73964547
Nuclear Repulsion	1504.56801618	Eh
Dispersion correction	-0.019994408	Eh

Report data

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