pyributicarb_CONF27_gas

Title:	pyributicarb_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434488
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_CONF27_gas
S	-2.204650	1.280932	1.660088
O	-0.513782	0.269933	-0.095200
O	0.129683	-5.373030	0.859238
N	-1.841086	-1.224044	0.864183
N	-0.815548	-3.293499	0.792253
C	2.994181	3.634170	-0.471012
C	1.569763	3.185102	-0.776289
C	3.166172	3.778298	1.046518
C	3.327428	4.977698	-1.119660
C	3.981059	2.586840	-1.003979
C	1.112286	1.967882	-0.267456
C	0.689325	3.934135	-1.547512
C	-0.167201	1.529195	-0.532495
C	-0.600431	3.484445	-1.803848
C	-1.043580	2.276419	-1.302932
C	-1.511724	0.084336	0.777856
C	-1.221714	-2.241343	0.095622
C	-2.791392	-1.631063	1.887876
C	-1.113848	-2.167150	-1.282345
C	-0.511316	-3.238206	-1.932356
C	-0.266743	-4.308583	0.163142
C	-0.071469	-4.331794	-1.220388
C	-0.069835	-5.361858	2.259696
H	2.470971	4.513902	1.452989
H	2.993412	2.838439	1.571676
H	4.180278	4.104852	1.285887
H	2.678868	5.778636	-0.760996
H	4.352964	5.260235	-0.877551
H	3.250727	4.938448	-2.207563
H	5.009359	2.892219	-0.800323
H	3.833815	1.610361	-0.541755
H	3.876013	2.460176	-2.082396
H	1.754892	1.342695	0.339796
H	0.995164	4.882940	-1.964319
H	-1.266891	4.088129	-2.405456
H	-2.048252	1.926824	-1.498049
H	-3.719332	-1.075582	1.770588
H	-2.402740	-1.437096	2.886438
H	-2.985545	-2.692923	1.782537
H	-1.486680	-1.321986	-1.839502
H	-0.401075	-3.215968	-3.008371
H	0.393985	-5.181708	-1.698244
H	0.320933	-6.309401	2.622349
H	-1.126758	-5.284061	2.521065
H	0.461949	-4.540422	2.742131

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	1.640220
O2	C16	1.338866
O2	C13	1.377347
O3	C23	1.414643
O3	C21	1.332198
N4	C16	1.351958
N4	C18	1.454886
N4	C17	1.417464
N5	C21	1.314292
N5	C17	1.325631
C6	C7	1.524409
C6	C8	1.534031
C6	C9	1.528681
C6	C10	1.534563
C7	C12	1.389607
C7	C11	1.396360
C8	H26	1.091946
C8	H24	1.090705
C8	H25	1.090400
C9	H27	1.091225
C9	H29	1.091310
C9	H28	1.090948
C10	H32	1.090899
C10	H30	1.091848
C10	H31	1.090341
C11	H33	1.082846
C11	C13	1.378325
C12	H34	1.080508
C12	C14	1.389748
C13	C15	1.385625
C14	C15	1.380806
C14	H35	1.081913
C15	H36	1.081505
C17	C19	1.384172
C18	H38	1.088944
C18	H39	1.084591
C18	H37	1.087837
C19	H40	1.078763
C19	C20	1.390223
C20	H41	1.081876
C20	C22	1.377062
C21	C22	1.397435
C22	H42	1.080439
C23	H45	1.091006
C23	H43	1.087223
C23	H44	1.091537

Total SCF energy

	Value	Units
Total Energy	-1357.39649818	Eh
Nuclear Repulsion	2043.49644708	Eh
Electronic Energy	-3400.89294525	Eh
One Electron Energy	-5914.00163982	Eh
Two Electron Energy	2513.10869456	Eh
Potential Energy	-2709.93576999	Eh
Kinetic Energy	1352.53927181	Eh
Virial Ratio	2.00359119
Dispersion correction	-0.021099709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.06028	-19.57566	0.48462
y	13.86316	-14.69424	-0.83107
z	-0.91168	0.22641	-0.68527
μ [Debye]			3.00226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39649818	Eh
Final Single Point Energy	-1357.41759788
Nuclear Repulsion	2043.49644708	Eh
Dispersion correction	-0.021099709	Eh

Report data

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