cafenstrole_CONF17_octanol

Title:	cafenstrole_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368527
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_CONF17_octanol
S	1.626165	0.101548	1.878821
O	1.772318	-1.175159	2.560676
O	2.220677	1.271890	2.506565
O	-4.281796	-0.028302	0.996521
N	-3.105897	-0.445033	-0.900510
N	-2.052936	0.294239	1.085558
N	-0.830158	-0.169311	0.828791
N	-0.793011	1.196951	2.608163
C	2.111731	0.005743	0.169032
C	2.581672	-1.193869	-0.391533
C	1.987608	1.182398	-0.598090
C	2.813037	-0.041499	-2.530097
C	2.925962	-1.175287	-1.741369
C	2.336896	1.121828	-1.939266
C	-0.122886	0.404635	1.755691
C	2.750162	-2.505575	0.324308
C	1.507149	2.510628	-0.080238
C	-4.307299	-0.944741	-1.570440
C	-1.958363	-0.203190	-1.778531
C	-3.242001	-0.076581	0.371745
C	3.211242	-0.057790	-3.972426
C	-2.017700	1.101083	2.166109
C	-5.173414	0.157910	-2.152143
C	-1.161069	-1.455661	-2.085580
H	3.292186	-2.091324	-2.189503
H	2.235128	2.017682	-2.540603
H	-3.972004	-1.614061	-2.362896
H	-4.878640	-1.556174	-0.873658
H	-2.362628	0.211647	-2.704440
H	-1.319492	0.571748	-1.363191
H	3.130415	-3.245719	-0.377331
H	3.459698	-2.444149	1.147238
H	1.811060	-2.886202	0.721977
H	1.366244	3.193134	-0.916057
H	0.553568	2.462386	0.444484
H	2.228285	2.967268	0.595473
H	2.541136	0.552074	-4.578464
H	4.216737	0.349833	-4.098134
H	3.215589	-1.068342	-4.378735
H	-2.887198	1.593733	2.570651
H	-5.577750	0.807423	-1.376441
H	-4.619386	0.774574	-2.861236
H	-6.013821	-0.282776	-2.689576
H	-0.732304	-1.889944	-1.184385
H	-1.774020	-2.214402	-2.574405
H	-0.345042	-1.209795	-2.766307

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	1.779981
S1	O3	1.455063
S1	O2	1.454740
S1	C15	1.779383
O4	C20	1.214022
N5	C20	1.331508
N5	C19	1.465006
N5	C18	1.463517
N6	C20	1.435588
N6	C22	1.349010
N6	N7	1.332664
N7	C15	1.299535
N8	C22	1.305552
N8	C15	1.342960
C9	C11	1.410106
C9	C10	1.405043
C10	C16	1.503792
C10	C13	1.393176
C11	C17	1.504396
C11	C14	1.387236
C12	C21	1.496377
C12	C13	1.385756
C12	C14	1.388928
C13	H25	1.083544
C14	H26	1.083751
C16	H32	1.088314
C16	H31	1.088441
C16	H33	1.088545
C17	H35	1.089485
C17	H36	1.088643
C17	H34	1.088238
C18	H28	1.088938
C18	H27	1.090137
C18	C23	1.518016
C19	C24	1.516127
C19	H30	1.086827
C19	H29	1.092166
C21	H39	1.089184
C21	H37	1.090073
C21	H38	1.092236
C22	H40	1.078140
C23	H42	1.090887
C23	H41	1.089527
C23	H43	1.090561
C24	H45	1.091030
C24	H46	1.090752
C24	H44	1.088390

Solvation input


CPCM Dielectric	-0.04000068Eh
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	-1465.94680830	Eh
Nuclear Repulsion	2424.87410987	Eh
Electronic Energy	-3890.82091817	Eh
One Electron Energy	-6823.20667286	Eh
Two Electron Energy	2932.38575469	Eh
Potential Energy	-2926.43946310	Eh
Kinetic Energy	1460.49265480	Eh
Virial Ratio	2.00373446
Dispersion correction	-0.026617928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.94593	4.91805	-1.02788
y	-4.54404	4.48465	-0.05940
z	-32.44559	27.47108	-4.97452
μ [Debye]			12.91220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.9468083	Eh
Final Single Point Energy	-1465.97342623
CPCM Dielectric	-0.04000068	Eh
Nuclear Repulsion	2424.87410987	Eh
Dispersion correction	-0.026617928	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License