pyributicarb_CONF134_gas

Title:	pyributicarb_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434494
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_CONF134_gas
S	-2.898922	1.169222	-1.064076
O	-1.067815	0.477267	0.725666
O	1.474786	-3.475652	-0.055267
N	-2.489467	-1.115586	0.218321
N	-0.482490	-2.307723	0.127729
C	3.215495	2.185936	-0.817469
C	1.821154	2.461882	-0.265114
C	3.097859	1.478205	-2.173433
C	3.974262	1.285411	0.166321
C	4.024835	3.467474	-1.015160
C	0.951473	1.393333	-0.049344
C	1.363761	3.735702	0.052901
C	-0.309980	1.599130	0.468970
C	0.090323	3.931592	0.574183
C	-0.763274	2.865933	0.792552
C	-2.126043	0.159829	-0.029983
C	-1.575842	-2.022845	0.821580
C	-3.664468	-1.670728	-0.426392
C	-1.873943	-2.594601	2.040404
C	-0.968404	-3.521944	2.551812
C	0.370375	-3.174254	0.625263
C	0.174077	-3.825619	1.849300
C	1.684542	-2.837225	-1.299636
H	2.564072	0.529887	-2.097175
H	2.562989	2.096127	-2.895656
H	4.088371	1.263530	-2.580104
H	3.475825	0.326216	0.312874
H	4.981701	1.078841	-0.200966
H	4.063976	1.760438	1.144140
H	3.548435	4.147536	-1.723067
H	4.178296	4.004348	-0.077635
H	5.011069	3.224237	-1.412989
H	1.246789	0.376212	-0.274915
H	1.996609	4.598810	-0.098010
H	-0.239723	4.934251	0.811612
H	-1.754684	3.013601	1.195627
H	-4.519240	-1.013991	-0.281774
H	-3.876946	-2.640738	0.016614
H	-3.508739	-1.793434	-1.499225
H	-2.770642	-2.319971	2.576852
H	-1.158451	-3.996010	3.505513
H	0.901056	-4.536985	2.214227
H	0.866724	-3.019961	-1.997857
H	2.604780	-3.257690	-1.697706
H	1.801207	-1.756901	-1.189577

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	1.638769
O2	C13	1.377963
O2	C16	1.338514
O3	C23	1.414228
O3	C21	1.331798
N4	C18	1.450677
N4	C16	1.349228
N4	C17	1.421883
N5	C17	1.325897
N5	C21	1.313695
C6	C8	1.534066
C6	C7	1.524936
C6	C10	1.528546
C6	C9	1.534443
C7	C12	1.390309
C7	C11	1.394525
C8	H25	1.090651
C8	H24	1.090895
C8	H26	1.092053
C9	H27	1.090859
C9	H28	1.092018
C9	H29	1.090793
C10	H30	1.091134
C10	H32	1.090912
C10	H31	1.091209
C11	H33	1.082880
C11	C13	1.379226
C12	H34	1.080845
C12	C14	1.389875
C13	C15	1.383825
C14	C15	1.382730
C14	H35	1.081956
C15	H36	1.080356
C17	C19	1.378877
C18	H37	1.087590
C18	H39	1.090999
C18	H38	1.087346
C19	H40	1.080401
C19	C20	1.393379
C20	H41	1.081851
C20	C22	1.375138
C21	C22	1.400384
C22	H42	1.080607
C23	H45	1.092165
C23	H44	1.087239
C23	H43	1.090748

Total SCF energy

	Value	Units
Total Energy	-1357.39346258	Eh
Nuclear Repulsion	2109.48235700	Eh
Electronic Energy	-3466.87581958	Eh
One Electron Energy	-6046.02497745	Eh
Two Electron Energy	2579.14915786	Eh
Potential Energy	-2709.94065854	Eh
Kinetic Energy	1352.54719596	Eh
Virial Ratio	2.00358307
Dispersion correction	-0.022885854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.76612	-23.13520	0.63092
y	6.00626	-7.09433	-1.08808
z	-7.17032	7.83829	0.66796
μ [Debye]			3.61985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39346258	Eh
Final Single Point Energy	-1357.41634843
Nuclear Repulsion	2109.482357	Eh
Dispersion correction	-0.022885854	Eh

Report data

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