cafenstrole_CONF64_water

Title:	cafenstrole_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368448
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_CONF64_water
S	1.375636	1.160491	1.338346
O	2.085992	1.044893	2.604003
O	1.003973	2.500555	0.906921
O	-3.725814	-1.883795	0.784942
N	-3.472142	-0.296182	-0.819377
N	-1.991966	-0.461568	1.020258
N	-0.907884	0.081521	0.471730
N	-0.660736	-0.095485	2.700422
C	2.251556	0.294635	0.059554
C	2.859800	-0.928322	0.403135
C	2.356115	0.834494	-1.236922
C	3.800228	-1.037596	-1.836058
C	3.629499	-1.562486	-0.563094
C	3.143709	0.143318	-2.150921
C	-0.156031	0.275746	1.514224
C	2.733496	-1.622395	1.731498
C	1.686957	2.082277	-1.744695
C	-4.609350	-0.833881	-1.569871
C	-3.010838	1.024715	-1.257746
C	-3.144961	-0.930619	0.301071
C	4.632120	-1.745157	-2.857985
C	-1.825282	-0.571573	2.351873
C	-5.949987	-0.358266	-1.040963
C	-2.065895	0.971022	-2.441367
H	4.109848	-2.499528	-0.307692
H	3.244296	0.548264	-3.150830
H	-4.481860	-0.517633	-2.604578
H	-4.556562	-1.921218	-1.572745
H	-3.906727	1.586162	-1.529134
H	-2.566148	1.566378	-0.428373
H	3.358176	-1.162924	2.494461
H	1.713798	-1.651901	2.110898
H	3.059979	-2.654690	1.625758
H	1.805748	2.128984	-2.825017
H	0.620936	2.106853	-1.532910
H	2.130168	2.985975	-1.331161
H	4.002831	-2.355304	-3.508743
H	5.164439	-1.039643	-3.495004
H	5.360388	-2.407458	-2.392544
H	-2.569328	-0.982758	3.014782
H	-6.020540	0.729847	-1.050327
H	-6.748811	-0.745252	-1.673424
H	-6.131318	-0.704361	-0.024266
H	-1.145577	0.443604	-2.198607
H	-2.526361	0.482059	-3.300508
H	-1.807571	1.986254	-2.742566

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	1.455973
S1	O3	1.456033
S1	C9	1.775458
S1	C15	1.777557
O4	C20	1.216580
N5	C19	1.466198
N5	C18	1.464788
N5	C20	1.328519
N6	C22	1.346508
N6	C20	1.437580
N6	N7	1.330813
N7	C15	1.299923
N8	C15	1.341494
N8	C22	1.305494
C9	C10	1.408415
C9	C11	1.408272
C10	C13	1.388596
C10	C16	1.504074
C11	C14	1.390476
C11	C17	1.504184
C12	C13	1.387478
C12	C21	1.495668
C12	C14	1.387341
C13	H25	1.083519
C14	H26	1.083475
C16	H33	1.087844
C16	H32	1.088393
C16	H31	1.087865
C17	H35	1.087133
C17	H36	1.088171
C17	H34	1.087837
C18	H27	1.089443
C18	H28	1.088621
C18	C23	1.517650
C19	H30	1.085821
C19	C24	1.515506
C19	H29	1.091555
C21	H38	1.089452
C21	H39	1.088877
C21	H37	1.091682
C22	H40	1.078019
C23	H43	1.089190
C23	H42	1.089901
C23	H41	1.090438
C24	H46	1.090022
C24	H44	1.088158
C24	H45	1.090521

Solvation input


CPCM Dielectric	-0.04723782Eh
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	-1465.94173896	Eh
Nuclear Repulsion	2383.08628165	Eh
Electronic Energy	-3849.02802061	Eh
One Electron Energy	-6740.27166766	Eh
Two Electron Energy	2891.24364706	Eh
Potential Energy	-2926.46418738	Eh
Kinetic Energy	1460.52244842	Eh
Virial Ratio	2.00371052
Dispersion correction	-0.024668178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.69760	6.44212	-1.25548
y	-3.91361	2.83998	-1.07363
z	-25.22216	21.53745	-3.68471
μ [Debye]			10.26395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94173896	Eh
Final Single Point Energy	-1465.96640714
CPCM Dielectric	-0.04723782	Eh
Nuclear Repulsion	2383.08628165	Eh
Dispersion correction	-0.024668178	Eh

Report data

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