cafenstrole_CONF6_water

Title:	cafenstrole_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368452
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_CONF6_water
S	0.982014	0.489943	-1.637533
O	0.659961	1.896703	-1.429624
O	1.069126	0.003025	-3.008470
O	-4.181641	-2.006697	-0.173876
N	-4.074230	0.124133	0.603417
N	-2.168314	-0.994235	-0.241688
N	-1.468058	0.062701	-0.652228
N	-0.205671	-1.798687	-0.716041
C	2.429552	0.056131	-0.705981
C	3.596478	-0.379789	-1.357120
C	2.378695	0.222343	0.692841
C	4.679069	-0.551861	0.822372
C	4.697220	-0.676876	-0.557720
C	3.512714	-0.096848	1.424563
C	-0.315098	-0.475457	-0.908344
C	3.785362	-0.540294	-2.840652
C	1.174268	0.683503	1.467141
C	-5.525552	0.156831	0.800819
C	-3.330664	1.219959	1.233660
C	-3.568295	-0.987068	0.080090
C	5.889237	-0.867626	1.643601
C	-1.401081	-2.099828	-0.292102
C	-5.973085	-0.478303	2.105068
C	-3.332676	2.500050	0.422474
H	5.605257	-1.015100	-1.042137
H	3.481374	0.017905	2.501666
H	-5.823968	1.204453	0.773559
H	-6.010903	-0.322249	-0.048038
H	-3.809022	1.397270	2.198514
H	-2.316233	0.904311	1.461742
H	3.566650	0.370684	-3.393996
H	4.824234	-0.797274	-3.037717
H	3.169227	-1.337203	-3.253019
H	0.446204	-0.119809	1.591612
H	1.480791	0.979067	2.468521
H	0.665519	1.534906	1.022999
H	6.363796	0.048874	1.999015
H	5.628176	-1.454531	2.524151
H	6.629517	-1.422140	1.069328
H	-1.745708	-3.079275	-0.002516
H	-5.735647	-1.540882	2.142341
H	-5.512876	0.006698	2.966507
H	-7.053273	-0.373539	2.206132
H	-2.826327	2.372719	-0.531814
H	-4.346167	2.854178	0.231824
H	-2.814408	3.280014	0.980544

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	1.457445
S1	O2	1.458053
S1	C9	1.775204
S1	C15	1.773757
O4	C20	1.216690
N5	C19	1.466605
N5	C18	1.465050
N5	C20	1.328386
N6	C22	1.346671
N6	C20	1.436502
N6	N7	1.332672
N7	C15	1.297893
N8	C22	1.303616
N8	C15	1.341601
C9	C11	1.409580
C9	C10	1.405605
C10	C13	1.392456
C10	C16	1.504096
C11	C17	1.504278
C11	C14	1.386831
C12	C13	1.385862
C12	C14	1.389264
C12	C21	1.496206
C13	H25	1.083322
C14	H26	1.083652
C16	H32	1.088177
C16	H33	1.088454
C16	H31	1.088074
C17	H34	1.091275
C17	H36	1.086727
C17	H35	1.088153
C18	H27	1.089636
C18	H28	1.088872
C18	C23	1.518139
C19	H30	1.086612
C19	H29	1.091425
C19	C24	1.515473
C21	H38	1.089944
C21	H39	1.088710
C21	H37	1.091557
C22	H40	1.077935
C23	H42	1.090457
C23	H41	1.089422
C23	H43	1.089952
C24	H44	1.087781
C24	H45	1.090375
C24	H46	1.090132

Solvation input


CPCM Dielectric	-0.04803125Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1465.94306838	Eh
Nuclear Repulsion	2355.43234070	Eh
Electronic Energy	-3821.37540908	Eh
One Electron Energy	-6685.22654685	Eh
Two Electron Energy	2863.85113777	Eh
Potential Energy	-2926.46001691	Eh
Kinetic Energy	1460.51694853	Eh
Virial Ratio	2.00371520
Dispersion correction	-0.024160796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.66084	4.66292	0.00208
y	6.02208	-6.00742	0.01466
z	18.43084	-14.66593	3.76491
μ [Debye]			9.56970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94306838	Eh
Final Single Point Energy	-1465.96722918
CPCM Dielectric	-0.04803125	Eh
Nuclear Repulsion	2355.4323407	Eh
Dispersion correction	-0.024160796	Eh

Report data

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