cafenstrole_CONF111_octanol

Title:	cafenstrole_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368549
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_CONF111_octanol
S	1.174988	1.734160	0.644515
O	1.623229	2.289210	1.910534
O	0.786625	2.659361	-0.407672
O	-4.209807	-0.593918	1.628134
N	-3.878200	-0.228071	-0.593126
N	-2.115925	-0.079786	0.970869
N	-1.355238	0.825879	0.355495
N	-0.222181	-0.158788	2.025911
C	2.327711	0.522457	0.031240
C	2.146812	0.037846	-1.279239
C	3.353463	0.029881	0.864031
C	4.069462	-1.419923	-0.961861
C	3.033033	-0.929876	-1.740419
C	4.205177	-0.928565	0.329194
C	-0.242191	0.735879	1.023096
C	1.071954	0.469943	-2.239388
C	3.616345	0.427968	2.291108
C	-5.310864	-0.363528	-0.860000
C	-2.983765	-0.324440	-1.755331
C	-3.501629	-0.323566	0.681021
C	5.020698	-2.449985	-1.484524
C	-1.427869	-0.652326	1.979711
C	-5.748630	-1.797691	-1.093309
C	-2.172232	-1.605978	-1.817304
H	2.899603	-1.313250	-2.745027
H	5.001746	-1.313627	0.955008
H	-5.866334	0.074796	-0.033850
H	-5.528594	0.244604	-1.737452
H	-3.634609	-0.278215	-2.626225
H	-2.340309	0.550643	-1.812527
H	0.076078	0.498940	-1.801875
H	1.275261	1.456205	-2.654492
H	1.035321	-0.230720	-3.071605
H	4.418541	-0.191611	2.687665
H	3.932843	1.465015	2.382546
H	2.748205	0.285701	2.931608
H	6.017743	-2.025322	-1.616606
H	5.120186	-3.284369	-0.789157
H	4.698985	-2.847243	-2.445989
H	-1.838373	-1.414226	2.623122
H	-6.825716	-1.828587	-1.261306
H	-5.268277	-2.230829	-1.971000
H	-5.527454	-2.430014	-0.233812
H	-2.812571	-2.484809	-1.739828
H	-1.656116	-1.655284	-2.776120
H	-1.411150	-1.671814	-1.040414

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	1.453205
S1	O3	1.453933
S1	C9	1.781320
S1	C15	1.774341
O4	C20	1.213107
N5	C18	1.463590
N5	C19	1.469701
N5	C20	1.332057
N6	N7	1.333251
N6	C20	1.436529
N6	C22	1.348698
N7	C15	1.301024
N8	C15	1.344049
N8	C22	1.303610
C9	C11	1.410085
C9	C10	1.408875
C10	C16	1.504631
C10	C13	1.390885
C11	C17	1.504702
C11	C14	1.389275
C12	C21	1.496347
C12	C14	1.388047
C12	C13	1.385815
C13	H25	1.083520
C14	H26	1.083715
C16	H31	1.088130
C16	H32	1.089201
C16	H33	1.088511
C17	H35	1.088117
C17	H36	1.088185
C17	H34	1.088418
C18	H27	1.087749
C18	H28	1.089565
C18	C23	1.517529
C19	H29	1.088205
C19	H30	1.087694
C19	C24	1.518146
C21	H38	1.090702
C21	H37	1.091734
C21	H39	1.088911
C22	H40	1.078417
C23	H43	1.089718
C23	H41	1.090547
C23	H42	1.090270
C24	H44	1.090129
C24	H45	1.090016
C24	H46	1.089559

Solvation input


CPCM Dielectric	-0.03903711Eh
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	-1465.94622181	Eh
Nuclear Repulsion	2382.40259422	Eh
Electronic Energy	-3848.34881603	Eh
One Electron Energy	-6738.73755607	Eh
Two Electron Energy	2890.38874004	Eh
Potential Energy	-2926.44937485	Eh
Kinetic Energy	1460.50315303	Eh
Virial Ratio	2.00372684
Dispersion correction	-0.025515965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.47296	4.05304	-0.41992
y	-19.71944	16.36343	-3.35601
z	-18.63721	15.94758	-2.68964
μ [Debye]			10.98376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94622181	Eh
Final Single Point Energy	-1465.97173778
CPCM Dielectric	-0.03903711	Eh
Nuclear Repulsion	2382.40259422	Eh
Dispersion correction	-0.025515965	Eh

Report data

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