cafenstrole_CONF82_octanol

Title:	cafenstrole_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368497
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_CONF82_octanol
S	1.110037	1.199915	-1.348388
O	0.785858	2.458859	-0.697036
O	1.490732	1.237322	-2.750291
O	-4.304474	-1.215044	-0.775635
N	-3.657554	-0.159648	1.127946
N	-2.151797	-0.551488	-0.650500
N	-1.328951	0.478885	-0.460207
N	-0.447836	-0.977522	-1.923178
C	2.295976	0.278195	-0.392550
C	3.166142	-0.628795	-1.033904
C	2.304181	0.439755	1.006917
C	4.133654	-1.161157	1.139738
C	4.071310	-1.319583	-0.238019
C	3.237295	-0.289407	1.736474
C	-0.332502	0.172893	-1.238907
C	3.200433	-0.944060	-2.505552
C	1.377548	1.318535	1.802593
C	-5.026071	-0.184747	1.644278
C	-2.625573	0.200028	2.101605
C	-3.468666	-0.665558	-0.087966
C	5.134374	-1.923322	1.949558
C	-1.617029	-1.411137	-1.540931
C	-5.395680	-1.507665	2.290957
C	-2.483968	1.695730	2.304522
H	4.747742	-2.018132	-0.716832
H	3.253492	-0.172810	2.813541
H	-5.105352	0.622247	2.372615
H	-5.718326	0.058249	0.839549
H	-2.910538	-0.273292	3.043550
H	-1.673887	-0.247418	1.826438
H	3.592777	-0.118268	-3.096472
H	3.855098	-1.798572	-2.667592
H	2.222714	-1.204746	-2.905470
H	1.479629	1.077126	2.859159
H	1.612967	2.375124	1.686867
H	0.329237	1.184217	1.542351
H	6.149611	-1.589587	1.726603
H	4.970022	-1.795359	3.018451
H	5.093894	-2.990053	1.725400
H	-2.104789	-2.318538	-1.859660
H	-5.382434	-2.326952	1.572700
H	-4.718437	-1.758336	3.108496
H	-6.401905	-1.444447	2.706108
H	-1.736183	1.890169	3.074357
H	-2.170293	2.196641	1.390606
H	-3.418864	2.146955	2.640017

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	1.453155
S1	O2	1.454060
S1	C9	1.780350
S1	C15	1.774170
O4	C20	1.213836
N5	C18	1.462897
N5	C19	1.463681
N5	C20	1.330438
N6	C20	1.436524
N6	C22	1.348273
N6	N7	1.332275
N7	C15	1.301121
N8	C22	1.304280
N8	C15	1.343497
C9	C11	1.408786
C9	C10	1.411083
C10	C13	1.389226
C10	C16	1.505429
C11	C14	1.390911
C11	C17	1.504661
C12	C14	1.385461
C12	C13	1.388236
C12	C21	1.496043
C13	H25	1.083879
C14	H26	1.083481
C16	H32	1.088593
C16	H33	1.088038
C16	H31	1.088601
C17	H36	1.088450
C17	H35	1.088667
C17	H34	1.088591
C18	H27	1.089954
C18	H28	1.088969
C18	C23	1.518195
C19	H30	1.087029
C19	C24	1.516032
C19	H29	1.092015
C21	H39	1.090780
C21	H37	1.091693
C21	H38	1.088999
C22	H40	1.078367
C23	H41	1.089633
C23	H43	1.090337
C23	H42	1.090809
C24	H44	1.090704
C24	H46	1.090959
C24	H45	1.088369

Solvation input


CPCM Dielectric	-0.03833104Eh
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	-1465.94815097	Eh
Nuclear Repulsion	2377.06437648	Eh
Electronic Energy	-3843.01252746	Eh
One Electron Energy	-6728.07383023	Eh
Two Electron Energy	2885.06130277	Eh
Potential Energy	-2926.44774547	Eh
Kinetic Energy	1460.49959450	Eh
Virial Ratio	2.00373061
Dispersion correction	-0.024840181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.21352	3.13895	-0.07457
y	-6.88816	4.77360	-2.11456
z	25.20556	-21.40530	3.80026
μ [Debye]			11.05577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94815097	Eh
Final Single Point Energy	-1465.97299116
CPCM Dielectric	-0.03833104	Eh
Nuclear Repulsion	2377.06437648	Eh
Dispersion correction	-0.024840181	Eh

Report data

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