pyributicarb_CONF82_water

Title:	pyributicarb_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434414
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_CONF82_water
S	-2.664904	1.335448	0.345493
O	-0.448120	0.100796	-0.418033
O	-0.480746	-5.438404	-0.434871
N	-1.883427	-1.177502	0.668710
N	-1.122681	-3.304215	0.107979
C	2.815170	3.743569	0.161934
C	1.687961	3.058261	-0.601801
C	2.339863	5.129249	0.614218
C	4.034058	3.897900	-0.755083
C	3.244435	2.951236	1.395356
C	1.078765	1.892459	-0.144544
C	1.227703	3.602605	-1.803260
C	0.064002	1.301877	-0.879306
C	0.214257	2.996385	-2.528993
C	-0.380651	1.827564	-2.075371
C	-1.634748	0.054384	0.202419
C	-0.867807	-2.171156	0.747950
C	-3.189381	-1.497368	1.225274
C	0.269604	-1.954677	1.497466
C	1.201903	-2.987594	1.552301
C	-0.242508	-4.279770	0.185099
C	0.959068	-4.171112	0.892779
C	-1.691378	-5.585477	-1.165354
H	3.136233	5.645718	1.154057
H	2.052844	5.758752	-0.229341
H	1.480405	5.053428	1.282528
H	4.851510	4.379596	-0.214807
H	4.392537	2.928266	-1.105351
H	3.817807	4.510253	-1.631179
H	2.436471	2.843940	2.121150
H	3.602997	1.952840	1.137635
H	4.062063	3.470682	1.897470
H	1.387186	1.423749	0.780675
H	1.668733	4.513462	-2.188199
H	-0.117696	3.437562	-3.459698
H	-1.167207	1.343231	-2.638315
H	-3.220055	-2.557354	1.456734
H	-3.978625	-1.273115	0.511144
H	-3.373266	-0.934586	2.139495
H	0.429242	-1.026888	2.028596
H	2.111592	-2.862753	2.124025
H	1.660934	-4.992926	0.924194
H	-2.568033	-5.496783	-0.522474
H	-1.661660	-6.586270	-1.588812
H	-1.768512	-4.859320	-1.975014

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	1.650096
O2	C16	1.339851
O2	C13	1.384788
O3	C23	1.421572
O3	C21	1.335497
N4	C16	1.340452
N4	C17	1.423064
N4	C18	1.455195
N5	C17	1.326027
N5	C21	1.316191
C6	C8	1.533162
C6	C9	1.533110
C6	C7	1.524316
C6	C10	1.527544
C7	C11	1.392587
C7	C12	1.397015
C8	H26	1.091355
C8	H24	1.091958
C8	H25	1.090984
C9	H27	1.091859
C9	H29	1.090543
C9	H28	1.091506
C10	H32	1.091081
C10	H30	1.091373
C10	H31	1.091687
C11	H33	1.082055
C11	C13	1.385065
C12	H34	1.082749
C12	C14	1.386097
C13	C15	1.380085
C14	H35	1.082147
C14	C15	1.387743
C15	H36	1.081737
C17	C19	1.379254
C18	H38	1.087739
C18	H37	1.085396
C18	H39	1.089191
C19	H40	1.080914
C19	C20	1.392518
C20	H41	1.081660
C20	C22	1.376464
C21	C22	1.398715
C22	H42	1.081194
C23	H44	1.087100
C23	H45	1.090322
C23	H43	1.090727

Solvation input


CPCM Dielectric	-0.02698909Eh
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	-1357.40529305	Eh
Nuclear Repulsion	2049.17687056	Eh
Electronic Energy	-3406.58216361	Eh
One Electron Energy	-5926.15116156	Eh
Two Electron Energy	2519.56899795	Eh
Potential Energy	-2709.89072172	Eh
Kinetic Energy	1352.48542866	Eh
Virial Ratio	2.00363765
Dispersion correction	-0.021370369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.42624	-16.00831	1.41792
y	15.17145	-16.35614	-1.18469
z	2.32677	-1.83045	0.49632
μ [Debye]			4.86297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40529305	Eh
Final Single Point Energy	-1357.42666342
CPCM Dielectric	-0.02698909	Eh
Nuclear Repulsion	2049.17687056	Eh
Dispersion correction	-0.021370369	Eh

Report data

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