pyributicarb_CONF130_gas

Title:	pyributicarb_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378971
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_CONF130_gas
S	2.700347	-1.270725	0.985168
O	0.924052	-0.375303	-0.754545
O	-1.532234	3.483703	-0.287573
N	2.432753	1.113351	-0.144876
N	0.438242	2.326567	-0.251285
C	-2.925699	-2.451784	1.422379
C	-1.746357	-2.552931	0.461182
C	-2.410254	-2.110828	2.826547
C	-3.717353	-3.756805	1.506675
C	-3.875373	-1.346229	0.942552
C	-0.901920	-1.455426	0.297786
C	-1.465289	-3.697127	-0.278370
C	0.166929	-1.512213	-0.572108
C	-0.384383	-3.743191	-1.149466
C	0.446478	-2.649408	-1.306616
C	1.990881	-0.151967	0.019432
C	1.635361	2.102623	-0.774410
C	3.677089	1.517262	0.485952
C	2.138527	2.810367	-1.848717
C	1.336913	3.811843	-2.390408
C	-0.319376	3.255435	-0.788053
C	0.086550	4.048532	-1.868538
C	-1.975725	2.663496	0.775311
H	-3.240460	-2.047001	3.532870
H	-1.718119	-2.872547	3.187009
H	-1.885800	-1.155248	2.851999
H	-4.547242	-3.639834	2.205092
H	-4.143886	-4.042083	0.543599
H	-3.104495	-4.584762	1.866826
H	-4.730923	-1.256463	1.615082
H	-3.384336	-0.372750	0.907477
H	-4.254437	-1.558521	-0.057967
H	-1.063528	-0.537486	0.849189
H	-2.089065	-4.574750	-0.186319
H	-0.187457	-4.648416	-1.708309
H	1.294329	-2.675627	-1.977036
H	4.499701	0.881686	0.161925
H	3.604034	1.443748	1.571227
H	3.887327	2.548064	0.213468
H	3.112611	2.582459	-2.257332
H	1.691276	4.392792	-3.231444
H	-0.568543	4.810014	-2.266713
H	-1.323288	2.731377	1.646711
H	-2.040364	1.615861	0.475124
H	-2.968078	3.023835	1.034972

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	1.639392
O2	C13	1.378072
O2	C16	1.336803
O3	C23	1.413912
O3	C21	1.331770
N4	C18	1.452398
N4	C16	1.350288
N4	C17	1.418029
N5	C17	1.325483
N5	C21	1.313355
C6	C9	1.528693
C6	C7	1.524788
C6	C8	1.534152
C6	C10	1.534395
C7	C11	1.394378
C7	C12	1.391086
C8	H25	1.090504
C8	H24	1.091883
C8	H26	1.090336
C9	H29	1.091245
C9	H27	1.090956
C9	H28	1.091251
C10	H32	1.090778
C10	H30	1.091934
C10	H31	1.090875
C11	C13	1.379267
C11	H33	1.082948
C12	H34	1.080644
C12	C14	1.388988
C13	C15	1.382339
C14	C15	1.382529
C14	H35	1.081905
C15	H36	1.081204
C17	C19	1.381381
C18	H39	1.086738
C18	H38	1.090212
C18	H37	1.088871
C19	C20	1.392468
C19	H40	1.080624
C20	H41	1.081858
C20	C22	1.375419
C21	C22	1.400438
C22	H42	1.080530
C23	H44	1.091709
C23	H45	1.087213
C23	H43	1.090697

Total SCF energy

	Value	Units
Total Energy	-1357.39404910	Eh
Nuclear Repulsion	2106.88684527	Eh
Electronic Energy	-3464.28089437	Eh
One Electron Energy	-6040.87700773	Eh
Two Electron Energy	2576.59611336	Eh
Potential Energy	-2709.94355308	Eh
Kinetic Energy	1352.54950398	Eh
Virial Ratio	2.00358179
Dispersion correction	-0.022882473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.46925	20.99588	-0.47337
y	-8.24988	9.28995	1.04007
z	10.65659	-11.22230	-0.56571
μ [Debye]			3.24101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.3940491	Eh
Final Single Point Energy	-1357.41693157
Nuclear Repulsion	2106.88684527	Eh
Dispersion correction	-0.022882473	Eh

Report data

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