pyributicarb_CONF109_gas

Title:	pyributicarb_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378979
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF109_gas
S	2.035533	-1.802124	-1.442107
O	1.155652	-0.107836	0.384270
O	-1.510532	3.530332	-0.421708
N	2.132838	0.846715	-1.346736
N	0.315285	2.231954	-0.865504
C	-2.986666	-2.676240	0.822676
C	-1.560922	-2.388975	1.281348
C	-3.656959	-3.764213	1.661511
C	-2.964371	-3.140669	-0.639274
C	-3.825856	-1.397187	0.941932
C	-0.815178	-1.415823	0.618340
C	-0.954856	-3.055160	2.342233
C	0.476645	-1.129835	1.010544
C	0.345713	-2.758910	2.727738
C	1.078663	-1.792048	2.063549
C	1.750669	-0.323923	-0.793354
C	1.632212	2.087346	-0.877531
C	2.933396	0.830680	-2.558042
C	2.509587	3.087459	-0.505918
C	1.963352	4.307600	-0.116032
C	-0.189002	3.376664	-0.464942
C	0.597989	4.471805	-0.087044
C	-2.316371	2.414836	-0.751705
H	-4.672473	-3.934705	1.301160
H	-3.126965	-4.715856	1.596987
H	-3.729564	-3.485182	2.714109
H	-3.977542	-3.348385	-0.989715
H	-2.535127	-2.389799	-1.303217
H	-2.374942	-4.050994	-0.752996
H	-4.853749	-1.583349	0.624018
H	-3.852348	-1.037245	1.971433
H	-3.434728	-0.590389	0.320432
H	-1.232258	-0.868355	-0.218048
H	-1.491576	-3.818262	2.887644
H	0.792430	-3.294511	3.554925
H	2.093877	-1.555406	2.351129
H	3.850454	0.263549	-2.407936
H	3.181202	1.854327	-2.825792
H	2.384407	0.370468	-3.379763
H	3.577256	2.920267	-0.507330
H	2.612289	5.121276	0.179359
H	0.136703	5.399856	0.218725
H	-2.138490	1.574753	-0.077312
H	-2.147505	2.076481	-1.774921
H	-3.345020	2.750542	-0.645975

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	1.639240
O2	C13	1.377589
O2	C16	1.336988
O3	C23	1.415135
O3	C21	1.331137
N4	C17	1.417725
N4	C16	1.350066
N4	C18	1.452037
N5	C21	1.313437
N5	C17	1.324897
C6	C7	1.525007
C6	C9	1.534109
C6	C8	1.528601
C6	C10	1.534418
C7	C11	1.393822
C7	C12	1.391616
C8	H24	1.090958
C8	H25	1.091183
C8	H26	1.091372
C9	H28	1.090356
C9	H29	1.090436
C9	H27	1.092003
C10	H32	1.090947
C10	H31	1.090932
C10	H30	1.091920
C11	C13	1.380007
C11	H33	1.083154
C12	H34	1.080679
C12	C14	1.388473
C13	C15	1.381945
C14	H35	1.081972
C14	C15	1.383179
C15	H36	1.081370
C17	C19	1.381343
C18	H39	1.090142
C18	H37	1.088653
C18	H38	1.086716
C19	H40	1.080681
C19	C20	1.392526
C20	H41	1.081870
C20	C22	1.375507
C21	C22	1.400534
C22	H42	1.080536
C23	H43	1.091873
C23	H44	1.090858
C23	H45	1.087196

Total SCF energy

	Value	Units
Total Energy	-1357.39471558	Eh
Nuclear Repulsion	2106.47371055	Eh
Electronic Energy	-3463.86842613	Eh
One Electron Energy	-6040.07903810	Eh
Two Electron Energy	2576.21061198	Eh
Potential Energy	-2709.94446482	Eh
Kinetic Energy	1352.54974924	Eh
Virial Ratio	2.00358210
Dispersion correction	-0.022842126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.67964	22.43346	-0.24618
y	-10.73506	11.93988	1.20482
z	2.36396	-2.12615	0.23781
μ [Debye]			3.18360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39471558	Eh
Final Single Point Energy	-1357.41755771
Nuclear Repulsion	2106.47371055	Eh
Dispersion correction	-0.022842126	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License