pyributicarb_CONF2_water

Title:	pyributicarb_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/299726
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF2_water
S	0.344742	-0.084444	2.804513
O	-0.437191	0.276475	0.303797
O	0.972367	5.226103	-1.805871
N	1.290016	1.515457	0.910409
N	1.105746	3.344228	-0.504160
C	-0.814371	-4.619019	0.289669
C	-1.474151	-3.243894	0.316720
C	0.008910	-4.794559	1.572105
C	0.110483	-4.725127	-0.928727
C	-1.837963	-5.749871	0.213138
C	-0.670494	-2.103730	0.318728
C	-2.856287	-3.064349	0.360563
C	-1.240927	-0.846540	0.377128
C	-3.414710	-1.792987	0.408161
C	-2.610613	-0.664108	0.422859
C	0.413573	0.575441	1.293879
C	1.312658	2.037064	-0.412611
C	2.182850	2.117346	1.889972
C	1.587220	1.229091	-1.497041
C	1.618706	1.835524	-2.750320
C	1.159192	3.907215	-1.692230
C	1.403480	3.190743	-2.868024
C	0.734493	5.981240	-0.623260
H	-0.624050	-4.729791	2.459145
H	0.495225	-5.772313	1.581012
H	0.790070	-4.038311	1.664116
H	-0.443331	-4.589759	-1.859724
H	0.911081	-3.984912	-0.905800
H	0.579236	-5.710803	-0.961036
H	-2.502052	-5.766223	1.079165
H	-2.454923	-5.685611	-0.685162
H	-1.319359	-6.709589	0.184581
H	0.408802	-2.189790	0.278694
H	-3.519969	-3.917608	0.354944
H	-4.490758	-1.682272	0.438085
H	-3.036038	0.330227	0.462761
H	2.868927	2.784248	1.377168
H	2.761635	1.346765	2.393757
H	1.629723	2.685565	2.636458
H	1.779733	0.172287	-1.378613
H	1.825090	1.242360	-3.631259
H	1.429517	3.691382	-3.826053
H	0.617546	7.012326	-0.948097
H	1.572303	5.921886	0.073203
H	-0.176303	5.664175	-0.114444

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	1.649909
O2	C13	1.382943
O2	C16	1.339195
O3	C23	1.423160
O3	C21	1.336893
N4	C18	1.455667
N4	C17	1.422311
N4	C16	1.341205
N5	C17	1.326601
N5	C21	1.315797
C6	C8	1.534030
C6	C9	1.533331
C6	C10	1.527227
C6	C7	1.525454
C7	C11	1.394935
C7	C12	1.394438
C8	H25	1.092055
C8	H24	1.091638
C8	H26	1.091141
C9	H29	1.091939
C9	H27	1.091691
C9	H28	1.090597
C10	H31	1.091656
C10	H30	1.091460
C10	H32	1.091249
C11	C13	1.381785
C11	H33	1.083462
C12	C14	1.389411
C12	H34	1.080998
C13	C15	1.382538
C14	C15	1.386058
C14	H35	1.082143
C15	H36	1.082257
C17	C19	1.379925
C18	H39	1.089065
C18	H38	1.087468
C18	H37	1.085554
C19	C20	1.392645
C19	H40	1.080704
C20	C22	1.377242
C20	H41	1.081893
C21	C22	1.398392
C22	H42	1.081266
C23	H44	1.091105
C23	H45	1.090401
C23	H43	1.087352

Solvation input


CPCM Dielectric	-0.02698084Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1357.40591287	Eh
Nuclear Repulsion	2054.94694111	Eh
Electronic Energy	-3412.35285398	Eh
One Electron Energy	-5937.71391619	Eh
Two Electron Energy	2525.36106220	Eh
Potential Energy	-2709.87683549	Eh
Kinetic Energy	1352.47092262	Eh
Virial Ratio	2.00364887
Dispersion correction	-0.021589629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80397	1.52467	0.72070
y	-22.36079	22.58035	0.21956
z	-1.50109	-0.28708	-1.78818
μ [Debye]			4.93213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40591287	Eh
CPCM Dielectric	-0.02698084	Eh
Nuclear Repulsion	2054.94694111	Eh
Dispersion correction	-0.021589629	Eh

Report data

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