cafenstrole_CONF56_water

Title:	cafenstrole_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368455
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_CONF56_water
S	1.379905	1.906402	0.485730
O	2.094877	2.448178	1.632707
O	1.057172	2.840677	-0.584302
O	-3.528636	-1.141404	1.892712
N	-3.328001	-0.890683	-0.355541
N	-1.945104	0.289509	1.152089
N	-0.831658	0.386677	0.428743
N	-0.758163	1.785455	2.189103
C	2.207302	0.465480	-0.141395
C	2.248382	0.202383	-1.522124
C	2.826238	-0.389318	0.794243
C	3.672312	-1.721796	-1.055269
C	2.999240	-0.894011	-1.939199
C	3.553003	-1.463667	0.304749
C	-0.168701	1.284654	1.095076
C	1.539031	0.971825	-2.602661
C	2.742165	-0.252637	2.290175
C	-4.372920	-1.889869	-0.591299
C	-2.961643	-0.080563	-1.519782
C	-3.009930	-0.646810	0.910247
C	4.486288	-2.880268	-1.538007
C	-1.881567	1.121530	2.205789
C	-5.776085	-1.331228	-0.438003
C	-1.979403	-0.767906	-2.446570
H	3.048855	-1.107796	-3.000023
H	4.037075	-2.125732	1.013223
H	-4.228885	-2.265360	-1.603510
H	-4.216151	-2.736486	0.075130
H	-3.890102	0.126293	-2.055067
H	-2.584907	0.887941	-1.204176
H	0.489051	1.146929	-2.379364
H	2.004602	1.936831	-2.795582
H	1.583997	0.401451	-3.528309
H	3.060000	-1.186395	2.749091
H	3.393280	0.533278	2.667849
H	1.733893	-0.050433	2.649518
H	4.472957	-2.957155	-2.623698
H	5.524906	-2.784733	-1.218593
H	4.112875	-3.819169	-1.127224
H	-2.668872	1.217293	2.936061
H	-6.503726	-2.106837	-0.676735
H	-5.970877	-0.992791	0.578792
H	-5.950087	-0.495815	-1.116765
H	-1.798435	-0.133550	-3.314184
H	-1.025642	-0.955085	-1.956862
H	-2.369450	-1.717982	-2.813144

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	1.775986
S1	O2	1.456112
S1	O3	1.456707
S1	C15	1.776529
O4	C20	1.216107
N5	C20	1.327728
N5	C18	1.464858
N5	C19	1.464913
N6	C20	1.438414
N6	N7	1.331328
N6	C22	1.344091
N7	C15	1.299952
N8	C22	1.305033
N8	C15	1.339837
C9	C10	1.406172
C9	C11	1.410383
C10	C16	1.504254
C10	C13	1.392774
C11	C17	1.504514
C11	C14	1.386368
C12	C14	1.389429
C12	C13	1.385491
C12	C21	1.495878
C13	H25	1.083288
C14	H26	1.083786
C16	H31	1.087649
C16	H33	1.088197
C16	H32	1.088674
C17	H35	1.088233
C17	H36	1.089324
C17	H34	1.087900
C18	H28	1.088790
C18	C23	1.518042
C18	H27	1.089179
C19	H30	1.086065
C19	H29	1.091492
C19	C24	1.515312
C21	H39	1.090741
C21	H37	1.088492
C21	H38	1.090816
C22	H40	1.078108
C23	H42	1.089200
C23	H41	1.089965
C23	H43	1.090371
C24	H46	1.090485
C24	H45	1.088352
C24	H44	1.089913

Solvation input


CPCM Dielectric	-0.04871056Eh
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	-1465.94261355	Eh
Nuclear Repulsion	2389.83518542	Eh
Electronic Energy	-3855.77779898	Eh
One Electron Energy	-6753.69198404	Eh
Two Electron Energy	2897.91418506	Eh
Potential Energy	-2926.47008471	Eh
Kinetic Energy	1460.52747116	Eh
Virial Ratio	2.00370766
Dispersion correction	-0.024927944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.81209	6.40388	-1.40822
y	-19.80070	16.58402	-3.21668
z	-18.54922	15.97528	-2.57394
μ [Debye]			11.06641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94261355	Eh
Final Single Point Energy	-1465.9675415
CPCM Dielectric	-0.04871056	Eh
Nuclear Repulsion	2389.83518542	Eh
Dispersion correction	-0.024927944	Eh

Report data

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