pyributicarb_CONF26_octanol

Title:	pyributicarb_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434466
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_CONF26_octanol
S	-2.241416	1.283687	1.488594
O	-0.444435	0.213046	-0.118712
O	0.083838	-5.373973	0.915339
N	-1.902267	-1.233588	0.711549
N	-0.861476	-3.296690	0.751643
C	2.991000	3.737769	-0.225633
C	1.642546	3.159909	-0.642898
C	3.747365	2.816395	0.728884
C	2.763153	5.081547	0.477325
C	3.857714	3.953836	-1.472364
C	1.161766	1.949448	-0.147814
C	0.841629	3.854596	-1.551737
C	-0.064588	1.462323	-0.566961
C	-0.382416	3.352194	-1.964092
C	-0.851113	2.141182	-1.477748
C	-1.521819	0.054501	0.656060
C	-1.234028	-2.267906	0.002628
C	-2.948591	-1.629491	1.644116
C	-1.051394	-2.221158	-1.366484
C	-0.406333	-3.303690	-1.957508
C	-0.275842	-4.324188	0.176376
C	-0.003093	-4.376545	-1.193635
C	-0.218799	-5.359599	2.302757
H	4.708307	3.264995	0.986684
H	3.206871	2.653135	1.663317
H	3.954614	1.841143	0.283820
H	3.715963	5.518943	0.783704
H	2.265688	5.805547	-0.170011
H	2.149818	4.960630	1.372401
H	3.403814	4.653442	-2.175471
H	4.831200	4.362031	-1.192205
H	4.032494	3.015897	-2.003177
H	1.732739	1.364693	0.561052
H	1.175582	4.802115	-1.955714
H	-0.979236	3.907456	-2.676183
H	-1.802264	1.739952	-1.803272
H	-3.826227	-1.003193	1.502695
H	-2.618258	-1.540804	2.678558
H	-3.223960	-2.661407	1.450405
H	-1.404447	-1.392417	-1.962240
H	-0.234511	-3.306870	-3.025810
H	0.490977	-5.234311	-1.628999
H	-1.292026	-5.287609	2.485901
H	0.283935	-4.543179	2.823507
H	0.144100	-6.306672	2.695292

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	1.649797
O2	C16	1.336475
O2	C13	1.380545
O3	C23	1.420114
O3	C21	1.333223
N4	C16	1.344244
N4	C17	1.420889
N4	C18	1.456439
N5	C17	1.325977
N5	C21	1.315162
C6	C9	1.533559
C6	C10	1.533694
C6	C7	1.525241
C6	C8	1.527128
C7	C11	1.393368
C7	C12	1.396441
C8	H24	1.091381
C8	H25	1.091766
C8	H26	1.091856
C9	H27	1.092259
C9	H28	1.091188
C9	H29	1.091770
C10	H30	1.090795
C10	H31	1.092148
C10	H32	1.091806
C11	H33	1.081869
C11	C13	1.384528
C12	H34	1.082827
C12	C14	1.385904
C13	C15	1.381667
C14	C15	1.386635
C14	H35	1.082397
C15	H36	1.082423
C17	C19	1.382030
C18	H38	1.089521
C18	H39	1.085450
C18	H37	1.087425
C19	H40	1.079992
C19	C20	1.391865
C20	C22	1.377361
C20	H41	1.082036
C21	C22	1.397878
C22	H42	1.081392
C23	H43	1.091119
C23	H44	1.091084
C23	H45	1.087532

Solvation input


CPCM Dielectric	-0.02259437Eh
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	-1357.41721344	Eh
Nuclear Repulsion	2040.93120807	Eh
Electronic Energy	-3398.34842151	Eh
One Electron Energy	-5909.55936147	Eh
Two Electron Energy	2511.21093996	Eh
Potential Energy	-2709.90368874	Eh
Kinetic Energy	1352.48647529	Eh
Virial Ratio	2.00364568
Dispersion correction	-0.021178248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.40417	-18.78494	0.61923
y	14.88935	-16.10364	-1.21429
z	0.46264	-1.57429	-1.11166
μ [Debye]			4.47076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41721344	Eh
Final Single Point Energy	-1357.43839169
CPCM Dielectric	-0.02259437	Eh
Nuclear Repulsion	2040.93120807	Eh
Dispersion correction	-0.021178248	Eh

Report data

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