pyributicarb_CONF70_octanol

Title:	pyributicarb_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378940
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_CONF70_octanol
S	2.498763	-1.247897	0.398015
O	0.159070	-0.028052	0.466042
O	0.756986	5.607832	-0.047150
N	1.773215	1.145301	-0.494085
N	1.186050	3.371450	-0.268563
C	-2.192098	-4.229329	-0.433819
C	-1.599732	-3.237828	0.562676
C	-3.281748	-3.527321	-1.253732
C	-2.815248	-5.439326	0.258901
C	-1.088983	-4.727099	-1.375442
C	-0.953775	-2.094436	0.088469
C	-1.674666	-3.412626	1.942561
C	-0.411420	-1.181488	0.970454
C	-1.131058	-2.479557	2.817938
C	-0.488625	-1.349888	2.341009
C	1.444990	-0.012300	0.103782
C	0.833808	2.182926	-0.738533
C	3.168546	1.413771	-0.811972
C	-0.317521	1.967711	-1.471162
C	-1.147471	3.064588	-1.685570
C	0.404706	4.404069	-0.498507
C	-0.800121	4.306084	-1.201015
C	1.982654	5.730741	0.659433
H	-3.721211	-4.219209	-1.975861
H	-4.086669	-3.160476	-0.613737
H	-2.889570	-2.677049	-1.814199
H	-3.219154	-6.123449	-0.489440
H	-2.086042	-5.998792	0.848253
H	-3.639335	-5.159783	0.918007
H	-1.495451	-5.446552	-2.089674
H	-0.640874	-3.916718	-1.952286
H	-0.288582	-5.223627	-0.823331
H	-0.868288	-1.907132	-0.975342
H	-2.164075	-4.281729	2.359460
H	-1.207570	-2.640274	3.885594
H	-0.059653	-0.618864	3.014097
H	3.231591	2.341877	-1.371182
H	3.574145	0.610539	-1.423115
H	3.771889	1.505226	0.090462
H	-0.560953	0.997921	-1.879392
H	-2.061673	2.942525	-2.251455
H	-1.421541	5.176278	-1.362363
H	2.064796	6.780747	0.930710
H	2.838880	5.455002	0.041619
H	1.994126	5.126839	1.568201

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	1.650367
O2	C16	1.336065
O2	C13	1.382138
O3	C23	1.420080
O3	C21	1.332993
N4	C16	1.343584
N4	C18	1.456048
N4	C17	1.420882
N5	C17	1.325721
N5	C21	1.315171
C6	C7	1.525442
C6	C9	1.527177
C6	C10	1.533392
C6	C8	1.533757
C7	C11	1.396237
C7	C12	1.392929
C8	H24	1.092386
C8	H26	1.091279
C8	H25	1.091818
C9	H29	1.091643
C9	H28	1.091824
C9	H27	1.091411
C10	H31	1.090994
C10	H30	1.092225
C10	H32	1.091791
C11	H33	1.083552
C11	C13	1.380406
C12	H34	1.081049
C12	C14	1.390112
C13	C15	1.383019
C14	H35	1.082392
C14	C15	1.384317
C15	H36	1.082340
C17	C19	1.381529
C18	H39	1.089392
C18	H38	1.087744
C18	H37	1.085390
C19	H40	1.080002
C19	C20	1.392094
C20	C22	1.377228
C20	H41	1.082077
C21	C22	1.398115
C22	H42	1.081404
C23	H43	1.087590
C23	H45	1.091187
C23	H44	1.091260

Solvation input


CPCM Dielectric	-0.02308220Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1357.41771816	Eh
Nuclear Repulsion	2048.41929472	Eh
Electronic Energy	-3405.83701288	Eh
One Electron Energy	-5924.50943958	Eh
Two Electron Energy	2518.67242670	Eh
Potential Energy	-2709.90827960	Eh
Kinetic Energy	1352.49056144	Eh
Virial Ratio	2.00364302
Dispersion correction	-0.021422649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.31888	11.13609	-1.18280
y	-18.30343	19.34092	1.03749
z	-5.46033	4.59276	-0.86756
μ [Debye]			4.56681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41771816	Eh
Final Single Point Energy	-1357.43914081
CPCM Dielectric	-0.0230822	Eh
Nuclear Repulsion	2048.41929472	Eh
Dispersion correction	-0.021422649	Eh

Report data

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