cafenstrole_CONF124_octanol

Title:	cafenstrole_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368542
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_CONF124_octanol
S	1.198798	1.701124	0.580670
O	1.631820	2.304878	1.829681
O	0.840578	2.585917	-0.515786
O	-4.217712	-0.567591	1.584192
N	-3.904346	-0.176783	-0.633977
N	-2.131102	-0.037725	0.928897
N	-1.339883	0.820559	0.283895
N	-0.256004	-0.104670	2.018876
C	2.348557	0.452910	0.040621
C	2.218643	-0.049021	-1.270088
C	3.325467	-0.043348	0.926850
C	4.101276	-1.530603	-0.843667
C	3.110272	-1.034634	-1.677095
C	4.186114	-1.022696	0.444520
C	-0.240472	0.740444	0.974119
C	1.193474	0.385369	-2.282560
C	3.534406	0.374905	2.357504
C	-3.023758	-0.219121	-1.809763
C	-5.337113	-0.334198	-0.890296
C	-3.515978	-0.282224	0.635881
C	5.030023	-2.611426	-1.299516
C	-1.470317	-0.575159	1.975694
C	-2.197275	-1.486482	-1.929979
C	-5.742635	-1.769936	-1.167088
H	3.021340	-1.426319	-2.683561
H	4.949021	-1.408110	1.110798
H	-3.686472	-0.149912	-2.670507
H	-2.392329	0.665507	-1.842373
H	-5.894164	0.062576	-0.044299
H	-5.578005	0.298129	-1.744914
H	0.177789	0.414784	-1.891179
H	1.417263	1.371092	-2.688117
H	1.196035	-0.316478	-3.115198
H	4.272830	-0.283020	2.812314
H	3.913800	1.392177	2.439243
H	2.627672	0.307519	2.954689
H	5.084456	-2.666343	-2.385961
H	6.038047	-2.461017	-0.913196
H	4.690179	-3.584811	-0.938830
H	-1.905540	-1.296286	2.648750
H	-2.827793	-2.375466	-1.906878
H	-1.670534	-1.477533	-2.884469
H	-1.444253	-1.585956	-1.148788
H	-5.247964	-2.167683	-2.053693
H	-5.512087	-2.421283	-0.323934
H	-6.817925	-1.819410	-1.342507

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	C9	1.780909
S1	O3	1.453752
S1	O2	1.453291
S1	C15	1.774600
O4	C20	1.213737
N5	C19	1.464001
N5	C18	1.469592
N5	C20	1.332099
N6	N7	1.333682
N6	C20	1.436496
N6	C22	1.349539
N7	C15	1.300589
N8	C15	1.343866
N8	C22	1.302989
C9	C10	1.409528
C9	C11	1.409265
C10	C16	1.504914
C10	C13	1.389996
C11	C17	1.505112
C11	C14	1.390136
C12	C14	1.387297
C12	C13	1.386606
C12	C21	1.496178
C13	H25	1.083651
C14	H26	1.083742
C16	H31	1.088880
C16	H32	1.089132
C16	H33	1.088982
C17	H35	1.088790
C17	H36	1.087813
C17	H34	1.088571
C18	H27	1.088513
C18	H28	1.087351
C18	C23	1.517804
C19	H29	1.087863
C19	H30	1.090063
C19	C24	1.517368
C21	H39	1.092276
C21	H37	1.089193
C21	H38	1.089944
C22	H40	1.078169
C23	H41	1.090128
C23	H42	1.090224
C23	H43	1.089586
C24	H45	1.090098
C24	H46	1.090627
C24	H44	1.090399

Solvation input


CPCM Dielectric	-0.03823589Eh
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	-1465.94629945	Eh
Nuclear Repulsion	2379.55472531	Eh
Electronic Energy	-3845.50102476	Eh
One Electron Energy	-6733.09321111	Eh
Two Electron Energy	2887.59218635	Eh
Potential Energy	-2926.44597645	Eh
Kinetic Energy	1460.49967700	Eh
Virial Ratio	2.00372929
Dispersion correction	-0.025321611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.65624	4.17712	-0.47911
y	-19.70334	16.38108	-3.32226
z	-18.17474	15.62772	-2.54702
μ [Debye]			10.71007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94629945	Eh
Final Single Point Energy	-1465.97162106
CPCM Dielectric	-0.03823589	Eh
Nuclear Repulsion	2379.55472531	Eh
Dispersion correction	-0.025321611	Eh

Report data

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