pyributicarb_CONF107_water

Title:	pyributicarb_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434446
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_CONF107_water
S	-2.225620	0.959283	-1.476616
O	-0.422229	-0.029542	0.180468
O	0.767169	-4.369019	0.899177
N	-2.388973	-1.042987	0.259067
N	-0.807310	-2.728205	0.616504
C	2.086876	4.182111	-0.456438
C	1.811158	2.715660	-0.769970
C	1.165155	4.724266	0.634231
C	1.868797	5.010814	-1.728322
C	3.537374	4.344400	0.012344
C	0.796758	1.998606	-0.142787
C	2.574427	2.054000	-1.736902
C	0.562433	0.678506	-0.488967
C	2.334347	0.729635	-2.063879
C	1.314425	0.022309	-1.441286
C	-1.661524	-0.078645	-0.326111
C	-1.806546	-2.013561	1.118529
C	-3.823160	-1.116927	0.013172
C	-2.327994	-2.211764	2.380476
C	-1.769457	-3.231155	3.149227
C	-0.264346	-3.659896	1.367896
C	-0.720202	-3.971003	2.653951
C	1.287646	-4.041546	-0.382735
H	1.397838	5.773724	0.820815
H	0.112871	4.670995	0.349236
H	1.287611	4.191087	1.578870
H	0.841746	4.921794	-2.087034
H	2.061891	6.066938	-1.529058
H	2.532767	4.702842	-2.537131
H	3.744790	5.392225	0.238608
H	3.729793	3.764926	0.917037
H	4.253405	4.026604	-0.746552
H	0.171826	2.453155	0.613707
H	3.372141	2.577530	-2.248717
H	2.941948	0.241424	-2.814359
H	1.112458	-1.011394	-1.692054
H	-4.207909	-2.036148	0.443801
H	-4.023014	-1.127172	-1.056155
H	-4.346233	-0.271005	0.457287
H	-3.139890	-1.604227	2.754936
H	-2.152407	-3.432028	4.140693
H	-0.259365	-4.762596	3.228468
H	0.543141	-4.159251	-1.170559
H	2.102594	-4.739063	-0.559218
H	1.679800	-3.023609	-0.412132

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	1.648988
O2	C13	1.385292
O2	C16	1.339733
O3	C21	1.336629
O3	C23	1.421771
N4	C18	1.456991
N4	C16	1.342226
N4	C17	1.421235
N5	C21	1.314324
N5	C17	1.327109
C6	C10	1.532984
C6	C9	1.533622
C6	C8	1.527436
C6	C7	1.524730
C7	C11	1.391593
C7	C12	1.398332
C8	H24	1.091017
C8	H26	1.091613
C8	H25	1.091495
C9	H28	1.091966
C9	H27	1.091528
C9	H29	1.090814
C10	H32	1.090696
C10	H30	1.091858
C10	H31	1.091460
C11	C13	1.384707
C11	H33	1.081406
C12	H34	1.082768
C12	C14	1.385097
C13	C15	1.379492
C14	C15	1.388587
C14	H35	1.082012
C15	H36	1.082690
C17	C19	1.379747
C18	H38	1.087891
C18	H39	1.089233
C18	H37	1.085560
C19	H40	1.080970
C19	C20	1.393592
C20	C22	1.376085
C20	H41	1.081668
C21	C22	1.399475
C22	H42	1.081231
C23	H45	1.091258
C23	H44	1.087114
C23	H43	1.090325

Solvation input


CPCM Dielectric	-0.02798686Eh
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	-1357.40427331	Eh
Nuclear Repulsion	2074.20878126	Eh
Electronic Energy	-3431.61305457	Eh
One Electron Energy	-5976.73770642	Eh
Two Electron Energy	2545.12465185	Eh
Potential Energy	-2709.88889599	Eh
Kinetic Energy	1352.48462269	Eh
Virial Ratio	2.00363749
Dispersion correction	-0.022047359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.77578	-13.62375	0.15203
y	20.85156	-21.84436	-0.99280
z	-1.31538	2.77663	1.46125
μ [Debye]			4.50695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40427331	Eh
Final Single Point Energy	-1357.42632067
CPCM Dielectric	-0.02798686	Eh
Nuclear Repulsion	2074.20878126	Eh
Dispersion correction	-0.022047359	Eh

Report data

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