pyributicarb_CONF2_octanol

Title:	pyributicarb_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378954
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_CONF2_octanol
S	0.361057	-0.093765	2.762936
O	-0.415595	0.237186	0.258749
O	1.021031	5.292259	-1.758110
N	1.274139	1.525868	0.868927
N	1.129509	3.380791	-0.506690
C	-0.811250	-4.656335	0.325673
C	-1.465140	-3.277923	0.315119
C	-0.012093	-4.811783	1.625733
C	0.134492	-4.790152	-0.873680
C	-1.838735	-5.784386	0.251538
C	-0.656583	-2.141407	0.311820
C	-2.846694	-3.091306	0.328975
C	-1.220995	-0.880319	0.338095
C	-3.399515	-1.817154	0.342376
C	-2.590603	-0.692172	0.352896
C	0.419972	0.562806	1.250225
C	1.283254	2.065652	-0.445617
C	2.149851	2.140688	1.855838
C	1.496854	1.271953	-1.555378
C	1.515680	1.906299	-2.794738
C	1.166270	3.969742	-1.682156
C	1.348174	3.270623	-2.879402
C	0.846467	6.022952	-0.553016
H	-0.658619	-4.724411	2.501175
H	0.468180	-5.792175	1.664410
H	0.773182	-4.059216	1.718555
H	-0.400128	-4.668263	-1.817812
H	0.940067	-4.054754	-0.851029
H	0.599176	-5.778460	-0.880943
H	-2.520972	-5.781015	1.103637
H	-2.437034	-5.738009	-0.660549
H	-1.326039	-6.747893	0.254189
H	0.422632	-2.233032	0.294051
H	-3.515243	-3.940877	0.326355
H	-4.475596	-1.700674	0.349236
H	-3.011635	0.304896	0.366360
H	2.815697	2.834469	1.352137
H	2.749062	1.379136	2.350362
H	1.580995	2.682993	2.610153
H	1.656005	0.206750	-1.469993
H	1.676193	1.325237	-3.693284
H	1.365193	3.790342	-3.827611
H	0.750591	7.065222	-0.848849
H	1.703780	5.920608	0.114596
H	-0.055484	5.720805	-0.018293

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	1.650106
O2	C13	1.379776
O2	C16	1.336871
O3	C23	1.420083
O3	C21	1.332634
N4	C18	1.455633
N4	C17	1.421083
N4	C16	1.342564
N5	C21	1.315270
N5	C17	1.325503
C6	C7	1.525681
C6	C8	1.533940
C6	C9	1.533226
C6	C10	1.527652
C7	C12	1.394170
C7	C11	1.394792
C8	H24	1.091801
C8	H26	1.091618
C8	H25	1.092395
C9	H27	1.091815
C9	H28	1.090997
C9	H29	1.092125
C10	H32	1.091426
C10	H31	1.091794
C10	H30	1.091573
C11	H33	1.083243
C11	C13	1.381881
C12	C14	1.388976
C12	H34	1.081081
C13	C15	1.382550
C14	H35	1.082389
C14	C15	1.385653
C15	H36	1.082402
C17	C19	1.380997
C18	H37	1.085540
C18	H39	1.089350
C18	H38	1.087920
C19	C20	1.392395
C19	H40	1.080406
C20	H41	1.082027
C20	C22	1.377173
C21	C22	1.398304
C22	H42	1.081433
C23	H44	1.091405
C23	H43	1.087675
C23	H45	1.091209

Solvation input


CPCM Dielectric	-0.02277808Eh
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	-1357.41737184	Eh
Nuclear Repulsion	2053.09229521	Eh
Electronic Energy	-3410.50966704	Eh
One Electron Energy	-5933.87535655	Eh
Two Electron Energy	2523.36568951	Eh
Potential Energy	-2709.90833253	Eh
Kinetic Energy	1352.49096069	Eh
Virial Ratio	2.00364247
Dispersion correction	-0.021542764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84550	1.45037	0.60487
y	-22.46264	22.72782	0.26518
z	-1.01755	-0.66799	-1.68554
μ [Debye]			4.60145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.41737184	Eh
Final Single Point Energy	-1357.4389146
CPCM Dielectric	-0.02277808	Eh
Nuclear Repulsion	2053.09229521	Eh
Dispersion correction	-0.021542764	Eh

Report data

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