cafenstrole_CONF44_octanol

Title:	cafenstrole_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368514
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_CONF44_octanol
S	1.253495	1.623988	0.076854
O	1.763723	2.572543	1.052855
O	0.809437	2.134418	-1.209739
O	-3.697639	-1.340330	1.690010
N	-3.856566	-0.527786	-0.416765
N	-2.006790	-0.029575	1.006076
N	-1.153568	0.424297	0.088036
N	-0.310743	0.706484	2.147329
C	2.405837	0.283666	-0.146418
C	2.411725	-0.424445	-1.363423
C	3.296613	-0.039674	0.898732
C	4.297358	-1.730390	-0.542077
C	3.375904	-1.414518	-1.527222
C	4.226742	-1.043483	0.662511
C	-0.168457	0.855843	0.819559
C	1.455873	-0.233014	-2.509421
C	3.324250	0.585969	2.267586
C	-3.524186	0.418321	-1.483241
C	-5.095131	-1.281956	-0.625761
C	-3.265714	-0.680456	0.765529
C	5.318606	-2.804985	-0.746861
C	-1.480139	0.138296	2.239485
C	-2.779921	-0.230382	-2.633223
C	-6.321867	-0.558599	-0.100608
H	3.397140	-1.960765	-2.462740
H	4.918669	-1.300422	1.456333
H	-4.473090	0.822824	-1.839731
H	-2.970432	1.263008	-1.086386
H	-5.188859	-1.445827	-1.699275
H	-5.002688	-2.266434	-0.170434
H	1.654620	0.681391	-3.065440
H	1.563973	-1.064317	-3.203831
H	0.414329	-0.209516	-2.195306
H	2.339979	0.663137	2.724934
H	3.937202	-0.030146	2.923337
H	3.764425	1.581720	2.254823
H	5.118274	-3.659946	-0.098231
H	5.327186	-3.163218	-1.775208
H	6.320566	-2.449016	-0.503901
H	-1.981866	-0.150256	3.148520
H	-1.834247	-0.658406	-2.305515
H	-3.369544	-1.022298	-3.097190
H	-2.566768	0.513337	-3.401500
H	-6.281028	-0.424157	0.979867
H	-6.437954	0.422440	-0.563385
H	-7.216830	-1.137636	-0.330776

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	O2	1.453502
S1	O3	1.453633
S1	C9	1.781630
S1	C15	1.778653
O4	C20	1.215178
N5	C19	1.465092
N5	C20	1.330501
N5	C18	1.463887
N6	N7	1.332961
N6	C22	1.351606
N6	C20	1.437497
N7	C15	1.300693
N8	C22	1.303387
N8	C15	1.343699
C9	C11	1.410804
C9	C10	1.408033
C10	C16	1.504530
C10	C13	1.391659
C11	C17	1.505309
C11	C14	1.388731
C12	C21	1.496542
C12	C14	1.388474
C12	C13	1.385411
C13	H25	1.083527
C14	H26	1.083944
C16	H33	1.088133
C16	H31	1.088482
C16	H32	1.088557
C17	H36	1.088778
C17	H34	1.088077
C17	H35	1.088723
C18	C23	1.515653
C18	H28	1.085188
C18	H27	1.091387
C19	H29	1.089987
C19	H30	1.088607
C19	C24	1.517864
C21	H39	1.090719
C21	H37	1.091701
C21	H38	1.088991
C22	H40	1.077653
C23	H43	1.090322
C23	H41	1.088529
C23	H42	1.090895
C24	H46	1.090514
C24	H44	1.089573
C24	H45	1.090906

Solvation input


CPCM Dielectric	-0.03545090Eh
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	-1465.94719305	Eh
Nuclear Repulsion	2360.21548461	Eh
Electronic Energy	-3826.16267766	Eh
One Electron Energy	-6694.73594279	Eh
Two Electron Energy	2868.57326513	Eh
Potential Energy	-2926.43573075	Eh
Kinetic Energy	1460.48853770	Eh
Virial Ratio	2.00373755
Dispersion correction	-0.023900943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.17391	7.19704	-0.97688
y	-14.11098	11.66092	-2.45007
z	-13.61388	12.23165	-1.38223
μ [Debye]			7.56913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94719305	Eh
Final Single Point Energy	-1465.971094
CPCM Dielectric	-0.0354509	Eh
Nuclear Repulsion	2360.21548461	Eh
Dispersion correction	-0.023900943	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License