pyributicarb_CONF34_water

Title:	pyributicarb_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378919
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_CONF34_water
S	2.699684	-1.575692	0.872880
O	1.163989	-0.462800	-0.956221
O	-1.570593	3.080858	-0.760032
N	2.443346	0.970101	0.157752
N	0.436997	2.077262	-0.308422
C	-2.556384	-2.293240	1.675425
C	-1.725955	-2.280695	0.396784
C	-3.103095	-0.886793	1.950699
C	-1.659409	-2.726434	2.842329
C	-3.737380	-3.257019	1.586818
C	-0.643368	-1.407459	0.303271
C	-1.990801	-3.108854	-0.692673
C	0.144562	-1.384440	-0.833725
C	-1.196920	-3.068241	-1.832032
C	-0.113186	-2.208222	-1.914885
C	2.066809	-0.311128	0.026431
C	1.750384	2.026706	-0.492093
C	3.593047	1.302277	0.987100
C	2.452771	2.959585	-1.227254
C	1.726214	4.002410	-1.798446
C	-0.240839	3.041325	-0.889789
C	0.359707	4.055143	-1.644337
C	-2.208136	2.023502	-0.056127
H	-2.306723	-0.160025	2.116348
H	-3.719059	-0.529041	1.123259
H	-3.725139	-0.895073	2.848100
H	-2.226811	-2.736175	3.775240
H	-1.261768	-3.730510	2.683680
H	-0.813972	-2.050641	2.979321
H	-3.417710	-4.288658	1.430417
H	-4.301579	-3.229649	2.520322
H	-4.425145	-2.990084	0.782349
H	-0.413271	-0.733949	1.120049
H	-2.823617	-3.797631	-0.669108
H	-1.424894	-3.720663	-2.664628
H	0.511417	-2.172761	-2.797850
H	3.478035	0.867326	1.977676
H	3.654627	2.380922	1.090348
H	4.518804	0.932428	0.548805
H	3.523114	2.883012	-1.357169
H	2.235713	4.760895	-2.377141
H	-0.236508	4.841067	-2.086907
H	-1.900208	1.987863	0.989130
H	-2.014702	1.054692	-0.518983
H	-3.273923	2.233041	-0.104580

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	1.648068
O2	C16	1.343016
O2	C13	1.379731
O3	C23	1.421248
O3	C21	1.336655
N4	C18	1.456012
N4	C16	1.341854
N4	C17	1.420883
N5	C17	1.327131
N5	C21	1.314103
C6	C8	1.533872
C6	C7	1.524694
C6	C10	1.526916
C6	C9	1.534238
C7	C12	1.393882
C7	C11	1.394016
C8	H24	1.090798
C8	H25	1.091813
C8	H26	1.091941
C9	H29	1.090975
C9	H27	1.091954
C9	H28	1.091539
C10	H30	1.091297
C10	H31	1.091100
C10	H32	1.091533
C11	H33	1.083368
C11	C13	1.383519
C12	C14	1.389257
C12	H34	1.080996
C13	C15	1.383459
C14	H35	1.082055
C14	C15	1.385993
C15	H36	1.082134
C17	C19	1.379881
C18	H38	1.085324
C18	H39	1.088998
C18	H37	1.087957
C19	C20	1.393424
C19	H40	1.080914
C20	H41	1.081562
C20	C22	1.376180
C21	C22	1.399223
C22	H42	1.081211
C23	H43	1.090253
C23	H44	1.090984
C23	H45	1.087270

Solvation input


CPCM Dielectric	-0.02746859Eh
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	-1357.40386077	Eh
Nuclear Repulsion	2136.83362742	Eh
Electronic Energy	-3494.23748819	Eh
One Electron Energy	-6101.63204243	Eh
Two Electron Energy	2607.39455424	Eh
Potential Energy	-2709.89065984	Eh
Kinetic Energy	1352.48679907	Eh
Virial Ratio	2.00363557
Dispersion correction	-0.024436191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.09786	19.60765	-0.49022
y	-7.34225	9.35738	2.01513
z	12.99295	-13.35630	-0.36335
μ [Debye]			5.35174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.40386077	Eh
Final Single Point Energy	-1357.42829696
CPCM Dielectric	-0.02746859	Eh
Nuclear Repulsion	2136.83362742	Eh
Dispersion correction	-0.024436191	Eh

Report data

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