cafenstrole_CONF74_octanol

Title:	cafenstrole_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368501
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_CONF74_octanol
S	1.137875	1.685990	0.719963
O	1.596664	2.242187	1.981648
O	0.689000	2.605873	-0.313273
O	-4.126777	-0.932909	1.644283
N	-3.762547	-0.594101	-0.571125
N	-2.049499	-0.301953	1.029674
N	-1.330276	0.636437	0.414062
N	-0.182648	-0.242000	2.132334
C	2.320507	0.521714	0.071661
C	2.169964	0.084400	-1.260087
C	3.333526	0.005268	0.905404
C	4.102933	-1.364743	-0.959976
C	3.077968	-0.852633	-1.740442
C	4.205240	-0.925469	0.351963
C	-0.231288	0.629353	1.110866
C	1.097668	0.526527	-2.218823
C	3.564587	0.345593	2.353485
C	-2.867080	-0.560751	-1.728385
C	-5.173570	-0.839342	-0.872466
C	-3.410200	-0.635079	0.711047
C	5.077342	-2.358098	-1.510207
C	-1.354727	-0.809783	2.067488
C	-2.847206	0.778221	-2.440062
C	-5.516276	-2.315137	-0.971426
H	2.968802	-1.198844	-2.761386
H	4.989185	-1.330827	0.980742
H	-1.863471	-0.862075	-1.438404
H	-3.219329	-1.334761	-2.413367
H	-5.791305	-0.348956	-0.121338
H	-5.386888	-0.343637	-1.819441
H	0.093579	0.465461	-1.802080
H	1.249316	1.548379	-2.562034
H	1.117945	-0.117282	-3.096449
H	4.352802	-0.295548	2.744136
H	3.886866	1.375678	2.492397
H	2.681522	0.185864	2.969117
H	5.327127	-3.121532	-0.773312
H	4.689349	-2.854628	-2.398557
H	6.011071	-1.865896	-1.790796
H	-1.734856	-1.581004	2.718410
H	-2.465396	1.569677	-1.798241
H	-2.205098	0.712711	-3.319335
H	-3.841547	1.064873	-2.785866
H	-5.368436	-2.832136	-0.023688
H	-6.563903	-2.429189	-1.252141
H	-4.916273	-2.816552	-1.732311

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	1.453166
S1	O3	1.454390
S1	C9	1.781699
S1	C15	1.773103
O4	C20	1.213719
N5	C18	1.463634
N5	C19	1.463535
N5	C20	1.330336
N6	N7	1.332980
N6	C20	1.436664
N6	C22	1.348205
N7	C15	1.301292
N8	C15	1.343510
N8	C22	1.303975
C9	C11	1.409983
C9	C10	1.409773
C10	C16	1.504816
C10	C13	1.390411
C11	C17	1.505373
C11	C14	1.390127
C12	C21	1.496323
C12	C14	1.387304
C12	C13	1.386339
C13	H25	1.083562
C14	H26	1.083627
C16	H31	1.088852
C16	H32	1.088564
C16	H33	1.088636
C17	H35	1.088226
C17	H36	1.088265
C17	H34	1.088555
C18	C23	1.516484
C18	H27	1.087252
C18	H28	1.091957
C19	C24	1.518292
C19	H29	1.089159
C19	H30	1.089949
C21	H37	1.090063
C21	H39	1.092173
C21	H38	1.089149
C22	H40	1.078415
C23	H41	1.088171
C23	H42	1.090741
C23	H43	1.091084
C24	H46	1.091039
C24	H45	1.090565
C24	H44	1.089657

Solvation input


CPCM Dielectric	-0.03871019Eh
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	-1465.94831742	Eh
Nuclear Repulsion	2375.56237762	Eh
Electronic Energy	-3841.51069504	Eh
One Electron Energy	-6725.09776375	Eh
Two Electron Energy	2883.58706872	Eh
Potential Energy	-2926.43980583	Eh
Kinetic Energy	1460.49148841	Eh
Virial Ratio	2.00373630
Dispersion correction	-0.024837062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.07381	4.81065	-0.26317
y	-15.37748	12.05947	-3.31801
z	-20.14352	17.39583	-2.74769
μ [Debye]			10.97051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94831742	Eh
Final Single Point Energy	-1465.97315448
CPCM Dielectric	-0.03871019	Eh
Nuclear Repulsion	2375.56237762	Eh
Dispersion correction	-0.024837062	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License