pyributicarb_CONF8_water

Title:	pyributicarb_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434415
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_CONF8_water
S	-2.230528	1.074997	-1.333346
O	-0.337066	0.142461	0.259924
O	0.017095	-5.436538	0.520966
N	-1.923399	-1.318100	-0.231182
N	-0.907218	-3.364381	0.191020
C	2.589091	3.711297	-1.512520
C	1.640592	3.140101	-0.464475
C	1.971106	4.987027	-2.097266
C	2.847965	2.732479	-2.656155
C	3.931988	4.051049	-0.856081
C	1.055559	1.884532	-0.594258
C	1.319501	3.894962	0.668152
C	0.181204	1.421974	0.375477
C	0.449215	3.414828	1.632184
C	-0.137404	2.163668	1.493747
C	-1.484177	-0.062367	-0.399978
C	-1.329127	-2.214329	0.699793
C	-3.064042	-1.795070	-1.000421
C	-1.266163	-1.905581	2.043517
C	-0.707953	-2.858563	2.890713
C	-0.399304	-4.263422	1.006661
C	-0.264368	-4.058937	2.382995
C	-0.117272	-5.680287	-0.872522
H	1.801378	5.747039	-1.333376
H	2.634479	5.419701	-2.849133
H	1.014290	4.777455	-2.578997
H	3.533402	3.183631	-3.375167
H	3.305902	1.804375	-2.308769
H	1.933954	2.477970	-3.195918
H	4.620000	4.461461	-1.598066
H	3.828396	4.792535	-0.062897
H	4.399056	3.163382	-0.425610
H	1.264485	1.252202	-1.446241
H	1.754476	4.877114	0.804635
H	0.222261	4.018759	2.500797
H	-0.819639	1.776712	2.239821
H	-3.945058	-1.190965	-0.792211
H	-3.273909	-2.821631	-0.718318
H	-2.859169	-1.758724	-2.068640
H	-1.644997	-0.969183	2.426625
H	-0.635251	-2.659738	3.951451
H	0.162038	-4.823589	3.017270
H	0.455906	-4.969825	-1.468737
H	-1.159129	-5.653143	-1.192459
H	0.277715	-6.679246	-1.037537

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	1.649792
O2	C13	1.385319
O2	C16	1.339137
O3	C23	1.421013
O3	C21	1.336222
N4	C16	1.340997
N4	C18	1.456123
N4	C17	1.422357
N5	C17	1.326453
N5	C21	1.315873
C6	C10	1.532878
C6	C8	1.533402
C6	C9	1.527417
C6	C7	1.524570
C7	C11	1.391244
C7	C12	1.398484
C8	H25	1.092051
C8	H24	1.090850
C8	H26	1.091550
C9	H27	1.091027
C9	H28	1.091678
C9	H29	1.091575
C10	H31	1.090722
C10	H30	1.091943
C10	H32	1.091518
C11	C13	1.385223
C11	H33	1.081372
C12	H34	1.082799
C12	C14	1.384660
C13	C15	1.379184
C14	H35	1.082002
C14	C15	1.388772
C15	H36	1.082500
C17	C19	1.380175
C18	H39	1.088295
C18	H37	1.088340
C18	H38	1.085105
C19	H40	1.080337
C19	C20	1.391946
C20	H41	1.081657
C20	C22	1.376751
C21	C22	1.397969
C22	H42	1.081120
C23	H44	1.090212
C23	H45	1.086814
C23	H43	1.090303

Solvation input


CPCM Dielectric	-0.02689694Eh
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	-1357.40603449	Eh
Nuclear Repulsion	2044.63829284	Eh
Electronic Energy	-3402.04432733	Eh
One Electron Energy	-5917.24197842	Eh
Two Electron Energy	2515.19765108	Eh
Potential Energy	-2709.89491476	Eh
Kinetic Energy	1352.48888027	Eh
Virial Ratio	2.00363563
Dispersion correction	-0.021373367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.65907	-16.07341	0.58566
y	14.87622	-15.91192	-1.03571
z	-10.15523	11.33771	1.18248
μ [Debye]			4.26383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40603449	Eh
Final Single Point Energy	-1357.42740786
CPCM Dielectric	-0.02689694	Eh
Nuclear Repulsion	2044.63829284	Eh
Dispersion correction	-0.021373367	Eh

Report data

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