pyributicarb_CONF72_gas

Title:	pyributicarb_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378962
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_CONF72_gas
S	2.437317	-1.241287	0.059025
O	0.108393	-0.008757	0.214008
O	0.740646	5.625183	0.140928
N	1.732162	1.207990	-0.675532
N	1.166013	3.417607	-0.273523
C	-2.430987	-4.207594	-0.282295
C	-1.708958	-3.161163	0.559805
C	-1.749165	-5.568001	-0.087447
C	-2.406637	-3.869224	-1.772777
C	-3.896146	-4.297884	0.163169
C	-1.077218	-2.057787	-0.001656
C	-1.661014	-3.297080	1.947934
C	-0.431219	-1.134579	0.802008
C	-1.012467	-2.367376	2.741239
C	-0.385693	-1.269064	2.173063
C	1.398284	0.011484	-0.144888
C	0.806870	2.270411	-0.831545
C	3.129005	1.471587	-0.980751
C	-0.350795	2.122220	-1.572586
C	-1.176890	3.234012	-1.694062
C	0.384589	4.465903	-0.409984
C	-0.824209	4.430405	-1.111243
C	1.951014	5.665875	0.872806
H	-2.250586	-6.335199	-0.680942
H	-0.704390	-5.530901	-0.397786
H	-1.772460	-5.892086	0.953312
H	-2.937805	-4.638634	-2.334749
H	-2.897098	-2.917486	-1.985020
H	-1.390210	-3.825068	-2.167354
H	-4.431154	-5.039575	-0.433163
H	-3.992116	-4.591146	1.208849
H	-4.404236	-3.340194	0.042097
H	-1.074633	-1.898646	-1.070849
H	-2.139244	-4.143191	2.424949
H	-0.991543	-2.498831	3.814746
H	0.126762	-0.536074	2.780885
H	3.743972	1.422966	-0.083463
H	3.209463	2.463337	-1.414003
H	3.501616	0.733357	-1.688108
H	-0.601406	1.185253	-2.045516
H	-2.095290	3.160455	-2.260990
H	-1.440297	5.314242	-1.191897
H	2.039792	6.684677	1.241639
H	2.814441	5.430537	0.248395
H	1.941123	4.973575	1.716050

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	1.640306
O2	C13	1.380000
O2	C16	1.339043
O3	C23	1.415024
O3	C21	1.331995
N4	C18	1.453896
N4	C16	1.350809
N4	C17	1.417478
N5	C17	1.325304
N5	C21	1.314599
C6	C10	1.534041
C6	C8	1.534130
C6	C9	1.528602
C6	C7	1.524951
C7	C11	1.389882
C7	C12	1.395591
C8	H26	1.090300
C8	H24	1.091903
C8	H25	1.090524
C9	H29	1.091222
C9	H27	1.090845
C9	H28	1.091515
C10	H32	1.090864
C10	H31	1.090257
C10	H30	1.091765
C11	H33	1.080975
C11	C13	1.384017
C12	C14	1.383581
C12	H34	1.082659
C13	C15	1.378387
C14	H35	1.081728
C14	C15	1.386347
C15	H36	1.081357
C17	C19	1.382494
C18	H38	1.085241
C18	H37	1.088887
C18	H39	1.088199
C19	H40	1.079062
C19	C20	1.390421
C20	C22	1.376742
C20	H41	1.081793
C21	C22	1.397933
C22	H42	1.080388
C23	H43	1.087142
C23	H45	1.091072
C23	H44	1.091228

Total SCF energy

	Value	Units
Total Energy	-1357.39683201	Eh
Nuclear Repulsion	2044.81344129	Eh
Electronic Energy	-3402.21027330	Eh
One Electron Energy	-5916.70877191	Eh
Two Electron Energy	2514.49849861	Eh
Potential Energy	-2709.94423122	Eh
Kinetic Energy	1352.54739921	Eh
Virial Ratio	2.00358541
Dispersion correction	-0.021234322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.50288	12.71257	-0.79031
y	-18.70499	19.47169	0.76670
z	-2.83053	2.51263	-0.31791
μ [Debye]			2.91308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39683201	Eh
Final Single Point Energy	-1357.41806633
Nuclear Repulsion	2044.81344129	Eh
Dispersion correction	-0.021234322	Eh

Report data

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