pyributicarb_CONF43_water

Title:	pyributicarb_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434425
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_CONF43_water
S	-2.694011	1.807411	0.036019
O	-1.243090	-0.189473	-0.904574
O	1.644600	-2.863742	1.349439
N	-2.415307	-0.689404	0.902125
N	-0.387501	-1.825282	1.143834
C	2.546469	2.880516	-0.355241
C	1.603850	2.099808	-1.262885
C	3.197489	1.929930	0.656636
C	1.735632	3.945948	0.392735
C	3.657428	3.577379	-1.137418
C	0.589939	1.336506	-0.685143
C	1.693020	2.121358	-2.653792
C	-0.298279	0.634895	-1.479445
C	0.797368	1.405886	-3.438384
C	-0.215487	0.657238	-2.859858
C	-2.083594	0.274694	0.034206
C	-1.697218	-1.916342	0.953476
C	-3.490617	-0.469048	1.859185
C	-2.371075	-3.114490	0.848076
C	-1.615593	-4.281521	0.948180
C	0.318120	-2.932731	1.200026
C	-0.252135	-4.208336	1.120275
C	2.261003	-1.580673	1.318634
H	3.897908	2.478115	1.290714
H	2.466320	1.460249	1.317042
H	3.755170	1.135920	0.155011
H	0.937970	3.504809	0.993329
H	2.380988	4.513153	1.067121
H	1.276997	4.652439	-0.301913
H	4.280559	2.868192	-1.685405
H	3.267670	4.306547	-1.849944
H	4.306588	4.116527	-0.445698
H	0.496229	1.283604	0.392813
H	2.465656	2.695235	-3.145929
H	0.887336	1.436168	-4.516268
H	-0.916438	0.097764	-3.465290
H	-3.270877	0.393322	2.486072
H	-3.580702	-1.344237	2.494836
H	-4.438465	-0.300100	1.351526
H	-3.439579	-3.148763	0.688946
H	-2.101803	-5.244603	0.871240
H	0.360113	-5.096881	1.185709
H	1.935069	-0.951162	2.146778
H	2.067267	-1.065005	0.377261
H	3.328924	-1.763341	1.410222

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	1.649798
O2	C16	1.342835
O2	C13	1.379394
O3	C23	1.423786
O3	C21	1.336650
N4	C18	1.456301
N4	C17	1.422556
N4	C16	1.338956
N5	C17	1.326607
N5	C21	1.314345
C6	C9	1.533646
C6	C10	1.526974
C6	C8	1.533407
C6	C7	1.523763
C7	C12	1.393929
C7	C11	1.394429
C8	H24	1.092313
C8	H25	1.091487
C8	H26	1.092286
C9	H28	1.092246
C9	H29	1.091793
C9	H27	1.091596
C10	H32	1.091131
C10	H30	1.091571
C10	H31	1.091463
C11	C13	1.382789
C11	H33	1.083314
C12	C14	1.389128
C12	H34	1.080972
C13	C15	1.383074
C14	H35	1.082056
C14	C15	1.386016
C15	H36	1.082077
C17	C19	1.378677
C18	H37	1.088556
C18	H39	1.088429
C18	H38	1.085414
C19	C20	1.393820
C19	H40	1.080832
C20	H41	1.081595
C20	C22	1.376223
C21	C22	1.399542
C22	H42	1.081037
C23	H45	1.087295
C23	H43	1.090110
C23	H44	1.090702

Solvation input


CPCM Dielectric	-0.02767346Eh
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	-1357.40446355	Eh
Nuclear Repulsion	2131.17482899	Eh
Electronic Energy	-3488.57929254	Eh
One Electron Energy	-6090.36308344	Eh
Two Electron Energy	2601.78379090	Eh
Potential Energy	-2709.88695635	Eh
Kinetic Energy	1352.48249280	Eh
Virial Ratio	2.00363921
Dispersion correction	-0.024170549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.55323	-19.98306	0.57017
y	13.77653	-15.65015	-1.87363
z	3.58370	-2.86428	0.71942
μ [Debye]			5.30325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40446355	Eh
Final Single Point Energy	-1357.4286341
CPCM Dielectric	-0.02767346	Eh
Nuclear Repulsion	2131.17482899	Eh
Dispersion correction	-0.024170549	Eh

Report data

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