pyributicarb_CONF77_gas

Title:	pyributicarb_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/254364
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF77_gas
S	-2.442587	1.084655	-0.939707
O	-0.260258	0.154891	0.219728
O	-0.900587	-5.158316	2.059198
N	-1.652932	-1.408866	-0.502790
N	-1.209831	-3.282539	0.788506
C	2.721056	3.756807	-1.214203
C	1.658703	3.231859	-0.253872
C	3.156103	5.181721	-0.873024
C	2.167854	3.757496	-2.644751
C	3.954674	2.847115	-1.139846
C	1.122354	1.958874	-0.453064
C	1.197484	3.960557	0.836537
C	0.174669	1.450600	0.409766
C	0.240919	3.438695	1.698583
C	-0.282035	2.175877	1.495747
C	-1.423842	-0.081840	-0.399564
C	-0.728149	-2.390260	-0.065072
C	-2.943025	-1.860420	-0.997857
C	0.562543	-2.438269	-0.558092
C	1.386979	-3.456541	-0.093008
C	-0.425413	-4.250882	1.207755
C	0.907181	-4.382958	0.805258
C	-2.246636	-5.037968	2.477521
H	3.905653	5.520467	-1.589589
H	2.322929	5.885030	-0.918007
H	3.605285	5.247825	0.119192
H	1.283680	4.390847	-2.724730
H	2.917695	4.134746	-3.342960
H	1.886400	2.758642	-2.979146
H	4.735962	3.203547	-1.814263
H	4.366305	2.825648	-0.129850
H	3.721889	1.819710	-1.421949
H	1.443142	1.347912	-1.287904
H	1.580518	4.951509	1.033736
H	-0.100539	4.029461	2.538282
H	-1.028936	1.761681	2.158949
H	-3.107301	-1.492099	-2.008986
H	-3.752999	-1.496583	-0.367767
H	-2.954264	-2.945731	-0.999524
H	0.915653	-1.720143	-1.282143
H	2.405678	-3.528132	-0.450221
H	1.518471	-5.190059	1.182514
H	-2.424846	-4.103564	3.012363
H	-2.425340	-5.877132	3.145476
H	-2.942293	-5.089280	1.638170

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	C16	1.640215
O2	C13	1.379905
O2	C16	1.339213
O3	C23	1.414682
O3	C21	1.331984
N4	C18	1.453730
N4	C17	1.417729
N4	C16	1.350606
N5	C17	1.325434
N5	C21	1.314827
C6	C10	1.534562
C6	C9	1.533786
C6	C8	1.528414
C6	C7	1.525254
C7	C11	1.395650
C7	C12	1.390221
C8	H25	1.091259
C8	H26	1.091158
C8	H24	1.090889
C9	H28	1.091822
C9	H27	1.090547
C9	H29	1.090296
C10	H30	1.091922
C10	H31	1.090868
C10	H32	1.090565
C11	C13	1.378740
C11	H33	1.083115
C12	C14	1.389417
C12	H34	1.080550
C13	C15	1.383459
C14	C15	1.381786
C14	H35	1.081985
C15	H36	1.081322
C17	C19	1.382483
C18	H38	1.088783
C18	H37	1.088590
C18	H39	1.085370
C19	C20	1.390279
C19	H40	1.079186
C20	C22	1.376712
C20	H41	1.081884
C21	C22	1.398304
C22	H42	1.080467
C23	H45	1.091367
C23	H43	1.091295
C23	H44	1.087334

Total SCF energy

	Value	Units
Total Energy	-1357.39651641	Eh
Nuclear Repulsion	2047.28216982	Eh
Electronic Energy	-3404.67868623	Eh
One Electron Energy	-5921.61301537	Eh
Two Electron Energy	2516.93432913	Eh
Potential Energy	-2709.93513670	Eh
Kinetic Energy	1352.53862029	Eh
Virial Ratio	2.00359169
Dispersion correction	-0.021281855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.83216	-14.99658	0.83558
y	15.28770	-16.10711	-0.81942
z	-6.44120	6.60945	0.16825
μ [Debye]			3.00528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39651641	Eh
Nuclear Repulsion	2047.28216982	Eh
Dispersion correction	-0.021281855	Eh

Report data

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