cafenstrole_CONF138_octanol

Title:	cafenstrole_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368535
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_CONF138_octanol
S	1.150670	1.211925	1.193718
O	1.568134	1.314366	2.581877
O	0.729529	2.430023	0.520857
O	-4.050814	-1.707319	0.965054
N	-3.758161	-0.423390	-0.879048
N	-2.016269	-0.778889	0.692379
N	-1.306086	0.331815	0.488107
N	-0.166191	-1.109780	1.776788
C	2.361451	0.337563	0.222463
C	3.324287	-0.473353	0.856503
C	2.288097	0.432890	-1.181834
C	4.227331	-1.030429	-1.338542
C	4.241570	-1.131254	0.044995
C	3.236483	-0.258758	-1.926382
C	-0.217001	0.079900	1.152871
C	3.444362	-0.724429	2.335366
C	1.258046	1.203892	-1.962900
C	-5.187238	-0.518660	-1.193422
C	-2.908397	0.199871	-1.893121
C	-3.367310	-0.998548	0.254789
C	5.254449	-1.732086	-2.169594
C	-1.324396	-1.628295	1.479855
C	-6.060864	0.374430	-0.332215
C	-3.017708	1.711024	-1.917923
H	4.988451	-1.757950	0.517939
H	3.189965	-0.195767	-3.007206
H	-5.294735	-0.236167	-2.239196
H	-5.509161	-1.558290	-1.119157
H	-1.876866	-0.113439	-1.762387
H	-3.223841	-0.211298	-2.853660
H	3.775784	0.156236	2.881961
H	2.510146	-1.061459	2.780017
H	4.183301	-1.506360	2.501301
H	1.312132	0.908747	-3.009306
H	0.236330	1.022107	-1.632808
H	1.430776	2.277918	-1.919011
H	6.153814	-1.119519	-2.264187
H	5.555312	-2.678503	-1.720848
H	4.889715	-1.931053	-3.176756
H	-1.695658	-2.592300	1.788528
H	-7.097246	0.290213	-0.661189
H	-6.028098	0.095073	0.719968
H	-5.767363	1.420672	-0.418128
H	-2.704761	2.149150	-0.971594
H	-2.378236	2.112014	-2.704981
H	-4.036694	2.037794	-2.129670

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	1.781526
S1	O2	1.453188
S1	O3	1.453913
S1	C15	1.775858
O4	C20	1.214088
N5	C20	1.330097
N5	C18	1.466345
N5	C19	1.462497
N6	C20	1.437027
N6	C22	1.349184
N6	N7	1.334073
N7	C15	1.300569
N8	C22	1.303252
N8	C15	1.344319
C9	C11	1.409439
C9	C10	1.409484
C10	C13	1.390247
C10	C16	1.504823
C11	C14	1.390023
C11	C17	1.505162
C12	C14	1.386655
C12	C13	1.387279
C12	C21	1.495975
C13	H25	1.083631
C14	H26	1.083657
C16	H33	1.088568
C16	H32	1.088147
C16	H31	1.088199
C17	H35	1.088995
C17	H36	1.088712
C17	H34	1.088578
C18	H27	1.088578
C18	H28	1.090862
C18	C23	1.517402
C19	H29	1.085961
C19	C24	1.515304
C19	H30	1.091421
C21	H37	1.092265
C21	H38	1.089769
C21	H39	1.089493
C22	H40	1.078156
C23	H41	1.090598
C23	H43	1.090021
C23	H42	1.089129
C24	H46	1.090847
C24	H44	1.088774
C24	H45	1.090494

Solvation input


CPCM Dielectric	-0.03750274Eh
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	-1465.94694147	Eh
Nuclear Repulsion	2373.55331867	Eh
Electronic Energy	-3839.50026014	Eh
One Electron Energy	-6721.21468689	Eh
Two Electron Energy	2881.71442675	Eh
Potential Energy	-2926.44482056	Eh
Kinetic Energy	1460.49787909	Eh
Virial Ratio	2.00373096
Dispersion correction	-0.024762571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.47547	6.18986	-0.28560
y	-1.83918	-0.01095	-1.85013
z	-20.34030	16.76978	-3.57052
μ [Debye]			10.24732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94694147	Eh
Final Single Point Energy	-1465.97170404
CPCM Dielectric	-0.03750274	Eh
Nuclear Repulsion	2373.55331867	Eh
Dispersion correction	-0.024762571	Eh

Report data

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