cafenstrole_CONF145_octanol

Title:	cafenstrole_CONF145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368531
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cafenstrole_CONF145_octanol
S	0.974028	0.986606	-1.456151
O	0.589712	2.286615	-0.930004
O	1.206878	0.873934	-2.885983
O	-4.139449	-1.857635	-0.337832
N	-3.714092	-0.297435	1.252932
N	-2.086282	-0.922964	-0.347167
N	-1.390373	0.213855	-0.397599
N	-0.300736	-1.429121	-1.471642
C	2.327044	0.293029	-0.528535
C	3.278028	-0.531776	-1.162742
C	2.367733	0.530313	0.860636
C	4.355696	-0.867284	0.998986
C	4.277164	-1.083976	-0.368762
C	3.392048	-0.063370	1.588499
C	-0.339132	-0.145900	-1.074029
C	3.320242	-0.889080	-2.623678
C	1.391459	1.370078	1.639573
C	-5.121693	-0.286406	1.659779
C	-2.781077	0.422420	2.118420
C	-3.406918	-1.055677	0.204039
C	5.456602	-1.475029	1.809642
C	-1.426848	-1.895609	-1.009015
C	-6.011664	0.509692	0.724031
C	-2.868290	1.927914	1.974124
H	5.015405	-1.720797	-0.841683
H	3.430082	0.105193	2.658111
H	-5.484119	-1.310340	1.759641
H	-5.155403	0.151472	2.656095
H	-3.024415	0.133412	3.142636
H	-1.766665	0.075184	1.946923
H	3.533721	-0.028488	-3.254520
H	4.113830	-1.615580	-2.786794
H	2.392936	-1.337616	-2.973718
H	0.349451	1.114168	1.451341
H	1.566686	1.226555	2.704185
H	1.510943	2.431700	1.430090
H	6.354445	-0.854767	1.765086
H	5.178422	-1.570335	2.858536
H	5.729086	-2.462215	1.436876
H	-1.796429	-2.903508	-1.109997
H	-5.678600	1.544508	0.644068
H	-6.043612	0.082860	-0.277722
H	-7.031374	0.515026	1.110502
H	-2.153555	2.401457	2.647815
H	-2.638639	2.246350	0.958576
H	-3.858897	2.302041	2.236693

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	O3	1.453043
S1	O2	1.454150
S1	C9	1.781059
S1	C15	1.775662
O4	C20	1.213821
N5	C20	1.330212
N5	C18	1.465260
N5	C19	1.462114
N6	C22	1.348679
N6	C20	1.437192
N6	N7	1.333863
N7	C15	1.300803
N8	C22	1.303750
N8	C15	1.343959
C9	C11	1.409878
C9	C10	1.409572
C10	C13	1.390540
C10	C16	1.504587
C11	C14	1.389772
C11	C17	1.505011
C12	C14	1.386514
C12	C13	1.387032
C12	C21	1.496165
C13	H25	1.083603
C14	H26	1.083480
C16	H32	1.088205
C16	H33	1.087938
C16	H31	1.088188
C17	H34	1.089358
C17	H35	1.088440
C17	H36	1.088669
C18	H27	1.090764
C18	C23	1.517051
C18	H28	1.088815
C19	C24	1.514906
C19	H29	1.091676
C19	H30	1.085825
C21	H37	1.092169
C21	H39	1.089834
C21	H38	1.089333
C22	H40	1.078262
C23	H42	1.089365
C23	H41	1.090032
C23	H43	1.090503
C24	H44	1.090389
C24	H46	1.090970
C24	H45	1.088797

Solvation input


CPCM Dielectric	-0.03812238Eh
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	-1465.94729775	Eh
Nuclear Repulsion	2372.11540571	Eh
Electronic Energy	-3838.06270346	Eh
One Electron Energy	-6718.39039938	Eh
Two Electron Energy	2880.32769592	Eh
Potential Energy	-2926.44800964	Eh
Kinetic Energy	1460.50071190	Eh
Virial Ratio	2.00372926
Dispersion correction	-0.024731339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.15697	4.31910	0.16213
y	1.65310	-2.92220	-1.26909
z	20.33758	-16.54906	3.78853
μ [Debye]			10.16395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94729775	Eh
Final Single Point Energy	-1465.97202909
CPCM Dielectric	-0.03812238	Eh
Nuclear Repulsion	2372.11540571	Eh
Dispersion correction	-0.024731339	Eh

Report data

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