pyributicarb_CONF112_gas

Title:	pyributicarb_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434500
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_CONF112_gas
S	-1.961520	1.760184	1.605984
O	-1.205505	0.167380	-0.363312
O	1.446742	-3.573264	0.221498
N	-2.130949	-0.874335	1.345516
N	-0.346634	-2.262463	0.756788
C	3.037608	2.624951	-0.850831
C	1.572194	2.386404	-1.199087
C	3.180621	4.014184	-0.215139
C	3.887002	2.553381	-2.125888
C	3.575333	1.588493	0.136051
C	0.819163	1.385136	-0.600062
C	0.936637	3.198604	-2.140894
C	-0.513281	1.211929	-0.936588
C	-0.393364	3.012299	-2.472942
C	-1.138916	2.010574	-1.868525
C	-1.744383	0.320865	0.851585
C	-1.660343	-2.091128	0.788504
C	-2.862080	-0.923394	2.599177
C	-2.561745	-3.045108	0.359007
C	-2.044953	-4.246533	-0.119368
C	0.129690	-3.389541	0.279201
C	-0.683886	-4.437563	-0.169577
C	2.282973	-2.517119	0.653183
H	4.222418	4.210994	0.046504
H	2.856515	4.806340	-0.890747
H	2.583868	4.092631	0.694246
H	3.596049	3.306588	-2.858207
H	4.940653	2.717886	-1.891522
H	3.797375	1.577119	-2.604409
H	3.045126	1.613022	1.089416
H	3.513733	0.574128	-0.263845
H	4.626652	1.790129	0.346109
H	1.245747	0.724607	0.142272
H	1.486438	3.993801	-2.628083
H	-0.859291	3.657458	-3.205882
H	-2.181685	1.858709	-2.111013
H	-2.246637	-0.563819	3.424648
H	-3.151262	-1.952942	2.793766
H	-3.753722	-0.300915	2.549002
H	-3.625476	-2.856081	0.383538
H	-2.713348	-5.024871	-0.462684
H	-0.244837	-5.352632	-0.540378
H	2.108405	-2.257971	1.698347
H	2.143976	-1.618316	0.049092
H	3.301808	-2.877408	0.534257

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	1.639483
O2	C16	1.337880
O2	C13	1.378007
O3	C23	1.414594
O3	C21	1.331056
N4	C16	1.349779
N4	C18	1.452111
N4	C17	1.418562
N5	C17	1.325214
N5	C21	1.313499
C6	C7	1.525000
C6	C8	1.534446
C6	C9	1.533741
C6	C10	1.528833
C7	C11	1.388677
C7	C12	1.396640
C8	H25	1.090414
C8	H24	1.092031
C8	H26	1.090527
C9	H27	1.090076
C9	H28	1.091865
C9	H29	1.090918
C10	H31	1.092084
C10	H30	1.091158
C10	H32	1.090896
C11	H33	1.081357
C11	C13	1.385156
C12	H34	1.082577
C12	C14	1.383426
C13	C15	1.377592
C14	H35	1.081905
C14	C15	1.387307
C15	H36	1.081310
C17	C19	1.380967
C18	H38	1.086950
C18	H39	1.088588
C18	H37	1.090627
C19	H40	1.080674
C19	C20	1.392601
C20	C22	1.375324
C20	H41	1.081863
C21	C22	1.400592
C22	H42	1.080559
C23	H43	1.090871
C23	H45	1.087187
C23	H44	1.091830

Total SCF energy

	Value	Units
Total Energy	-1357.39474529	Eh
Nuclear Repulsion	2104.48206064	Eh
Electronic Energy	-3461.87680593	Eh
One Electron Energy	-6036.11399201	Eh
Two Electron Energy	2574.23718608	Eh
Potential Energy	-2709.94376400	Eh
Kinetic Energy	1352.54901871	Eh
Virial Ratio	2.00358266
Dispersion correction	-0.022803100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.14745	-22.91655	0.23091
y	10.36718	-11.56674	-1.19956
z	-2.91772	2.61277	-0.30496
μ [Debye]			3.20030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39474529	Eh
Final Single Point Energy	-1357.41754839
Nuclear Repulsion	2104.48206064	Eh
Dispersion correction	-0.022803100	Eh

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