cafenstrole_CONF113_water

Title:	cafenstrole_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368476
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_CONF113_water
S	1.190537	1.694897	0.663708
O	1.606979	2.247723	1.944560
O	0.866665	2.634283	-0.401142
O	-4.294034	-0.446840	1.526899
N	-3.880778	-0.121272	-0.690844
N	-2.172521	0.029854	0.927834
N	-1.376408	0.927522	0.350135
N	-0.273550	-0.205081	1.951802
C	2.331486	0.460708	0.085356
C	2.130658	-0.061057	-1.209836
C	3.360712	-0.016321	0.921057
C	4.024666	-1.546938	-0.858452
C	2.991264	-1.060742	-1.645555
C	4.186894	-1.011390	0.410846
C	-0.264655	0.737452	0.997257
C	1.064434	0.371460	-2.179095
C	3.661753	0.437051	2.323541
C	-2.934007	-0.270374	-1.808722
C	-5.297420	-0.313868	-1.012333
C	-3.552078	-0.201174	0.596039
C	4.951278	-2.605860	-1.365876
C	-1.502122	-0.634113	1.886407
C	-2.128107	-1.557612	-1.790312
C	-5.675834	-1.769824	-1.212247
H	2.840668	-1.474646	-2.635397
H	4.983260	-1.389243	1.040704
H	-3.544842	-0.248261	-2.708581
H	-2.281885	0.597612	-1.868898
H	-5.900890	0.136081	-0.226825
H	-5.496037	0.255574	-1.919694
H	0.068799	0.428976	-1.744863
H	1.289565	1.343898	-2.614221
H	1.014188	-0.345098	-2.996229
H	2.815266	0.314714	2.995387
H	4.479225	-0.162354	2.718731
H	3.974074	1.478214	2.364929
H	5.847072	-2.154346	-1.796981
H	5.278378	-3.266921	-0.564152
H	4.484067	-3.209083	-2.142759
H	-1.939673	-1.415963	2.486376
H	-1.402806	-1.602545	-0.977839
H	-2.775197	-2.431447	-1.717200
H	-1.568460	-1.634475	-2.722754
H	-5.142306	-2.213622	-2.052971
H	-5.470488	-2.365158	-0.322625
H	-6.742665	-1.842172	-1.424593

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	1.777492
S1	O3	1.456449
S1	O2	1.455892
S1	C15	1.773567
O4	C20	1.215463
N5	C19	1.465375
N5	C18	1.472501
N5	C20	1.330600
N6	N7	1.331668
N6	C20	1.437581
N6	C22	1.345046
N7	C15	1.300342
N8	C15	1.341493
N8	C22	1.302971
C9	C10	1.410707
C9	C11	1.408992
C10	C16	1.504449
C10	C13	1.389195
C11	C17	1.504371
C11	C14	1.390343
C12	C21	1.495796
C12	C14	1.387172
C12	C13	1.387025
C13	H25	1.083413
C14	H26	1.083371
C16	H31	1.087729
C16	H32	1.088878
C16	H33	1.087974
C17	H36	1.087786
C17	H34	1.087605
C17	H35	1.087990
C18	H27	1.087821
C18	H28	1.087329
C18	C23	1.518814
C19	H29	1.087958
C19	H30	1.089503
C19	C24	1.517554
C21	H38	1.089384
C21	H37	1.091862
C21	H39	1.088904
C22	H40	1.078287
C23	H42	1.089797
C23	H43	1.090211
C23	H41	1.090043
C24	H45	1.089962
C24	H46	1.090162
C24	H44	1.090149

Solvation input


CPCM Dielectric	-0.04896365Eh
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	-1465.94180343	Eh
Nuclear Repulsion	2386.97659626	Eh
Electronic Energy	-3852.91839969	Eh
One Electron Energy	-6747.88497208	Eh
Two Electron Energy	2894.96657239	Eh
Potential Energy	-2926.46482378	Eh
Kinetic Energy	1460.52302035	Eh
Virial Ratio	2.00371017
Dispersion correction	-0.025802645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.04016	3.64896	-0.39119
y	-20.11474	16.46027	-3.65447
z	-18.60408	15.68927	-2.91481
μ [Debye]			11.92326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94180343	Eh
Final Single Point Energy	-1465.96760608
CPCM Dielectric	-0.04896365	Eh
Nuclear Repulsion	2386.97659626	Eh
Dispersion correction	-0.025802645	Eh

Report data

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