pyributicarb_CONF38_gas

Title:	pyributicarb_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434485
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_CONF38_gas
S	-2.573700	1.836342	0.279381
O	-1.259750	-0.153046	-0.858543
O	1.638209	-2.887828	1.237642
N	-2.431832	-0.733357	0.920526
N	-0.396930	-1.860834	1.092763
C	2.573796	2.870662	-0.354845
C	1.610539	2.096937	-1.247955
C	3.225053	1.921275	0.659108
C	1.784099	3.955535	0.390148
C	3.690963	3.542990	-1.152091
C	0.599930	1.342270	-0.657654
C	1.672208	2.129266	-2.638479
C	-0.317400	0.660821	-1.435863
C	0.749990	1.436213	-3.409682
C	-0.260270	0.699079	-2.816827
C	-2.055534	0.289398	0.122759
C	-1.709964	-1.953178	0.939018
C	-3.456494	-0.507565	1.924339
C	-2.378862	-3.157790	0.839535
C	-1.617375	-4.321355	0.918139
C	0.315198	-2.964186	1.124802
C	-0.251594	-4.243669	1.058971
C	2.231353	-1.602044	1.216689
H	3.772681	1.122593	0.155502
H	3.931480	2.464489	1.289782
H	2.493318	1.459308	1.322847
H	2.441680	4.526043	1.049659
H	1.321652	4.652411	-0.309952
H	0.985558	3.531963	1.000340
H	4.288880	2.819068	-1.708766
H	3.307387	4.281751	-1.857462
H	4.363683	4.068165	-0.472461
H	0.516512	1.282843	0.419930
H	2.442604	2.697191	-3.140216
H	0.816866	1.477817	-4.488786
H	-0.987270	0.159421	-3.408219
H	-3.128277	0.235646	2.651085
H	-3.654839	-1.443177	2.439525
H	-4.373863	-0.144467	1.464714
H	-3.448435	-3.193437	0.689089
H	-2.099803	-5.287170	0.847617
H	0.373164	-5.123809	1.109581
H	1.913447	-0.992807	2.064644
H	1.997512	-1.060514	0.298476
H	3.304060	-1.769318	1.275815

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	1.638921
O2	C16	1.338649
O2	C13	1.372480
O3	C23	1.416157
O3	C21	1.330008
N4	C18	1.452086
N4	C17	1.417533
N4	C16	1.350578
N5	C17	1.325226
N5	C21	1.313598
C6	C9	1.534792
C6	C10	1.528296
C6	C8	1.534136
C6	C7	1.524520
C7	C12	1.392266
C7	C11	1.392590
C8	H25	1.091728
C8	H26	1.090596
C8	H24	1.091517
C9	H27	1.092175
C9	H28	1.090703
C9	H29	1.090603
C10	H32	1.090989
C10	H30	1.091538
C10	H31	1.091076
C11	C13	1.382562
C11	H33	1.082440
C12	C14	1.387646
C12	H34	1.080643
C13	C15	1.382675
C14	H35	1.081974
C14	C15	1.384005
C15	H36	1.081436
C17	C19	1.381453
C18	H37	1.090068
C18	H39	1.088421
C18	H38	1.086337
C19	C20	1.392812
C19	H40	1.080690
C20	H41	1.081901
C20	C22	1.375219
C21	C22	1.400951
C22	H42	1.080523
C23	H45	1.087280
C23	H43	1.091449
C23	H44	1.091353

Total SCF energy

	Value	Units
Total Energy	-1357.39388970	Eh
Nuclear Repulsion	2134.82397243	Eh
Electronic Energy	-3492.21786213	Eh
One Electron Energy	-6096.68177301	Eh
Two Electron Energy	2604.46391087	Eh
Potential Energy	-2709.94260518	Eh
Kinetic Energy	1352.54871548	Eh
Virial Ratio	2.00358225
Dispersion correction	-0.024217635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.52022	-20.12265	0.39757
y	13.66860	-14.86834	-1.19974
z	3.05683	-2.73771	0.31912
μ [Debye]			3.31338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.3938897	Eh
Final Single Point Energy	-1357.41810734
Nuclear Repulsion	2134.82397243	Eh
Dispersion correction	-0.024217635	Eh

Report data

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