cafenstrole_CONF144_water

Title:	cafenstrole_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368469
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_CONF144_water
S	1.010864	1.122297	-0.959519
O	0.584601	2.238287	-0.126314
O	1.242361	1.388319	-2.372259
O	-4.117523	-1.838687	-1.075374
N	-3.970446	-0.571251	0.801894
N	-2.100683	-0.946537	-0.594940
N	-1.433581	0.186231	-0.383516
N	-0.134966	-1.315975	-1.441644
C	2.398467	0.300413	-0.216556
C	2.364459	0.109441	1.181253
C	3.486123	-0.136723	-0.995578
C	4.564538	-0.917773	1.048850
C	3.458184	-0.500645	1.777619
C	4.549755	-0.734933	-0.324829
C	-0.275108	-0.096725	-0.899428
C	1.234235	0.504316	2.092369
C	3.624772	-0.031211	-2.490492
C	-5.427649	-0.597213	0.969418
C	-3.197851	0.006465	1.903885
C	-3.491176	-1.147440	-0.294264
C	5.739613	-1.539641	1.733913
C	-1.315566	-1.829820	-1.238413
C	-6.156434	0.368328	0.052879
C	-3.306515	1.515197	1.995726
H	3.440657	-0.656431	2.849795
H	5.396683	-1.076401	-0.908118
H	-5.792361	-1.615213	0.827540
H	-5.627556	-0.341080	2.008024
H	-3.584172	-0.446944	2.818271
H	-2.158853	-0.302788	1.837195
H	0.254237	0.185501	1.738857
H	1.384975	0.040850	3.065448
H	1.194557	1.581378	2.248210
H	3.749279	0.999126	-2.821400
H	4.512878	-0.578982	-2.799209
H	2.779370	-0.454246	-3.028013
H	6.352306	-0.773499	2.213216
H	5.424381	-2.231799	2.514452
H	6.375313	-2.077505	1.032450
H	-1.637624	-2.819451	-1.519412
H	-7.226825	0.318492	0.254587
H	-5.830966	1.395167	0.219969
H	-6.009181	0.130498	-1.000034
H	-4.336264	1.837486	2.153879
H	-2.720522	1.865681	2.845862
H	-2.926236	2.002241	1.099538

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	1.456490
S1	C9	1.775649
S1	O3	1.456088
S1	C15	1.772949
O4	C20	1.216662
N5	C20	1.327876
N5	C18	1.467031
N5	C19	1.464597
N6	C20	1.436746
N6	C22	1.345606
N6	N7	1.331499
N7	C15	1.299342
N8	C22	1.303517
N8	C15	1.341719
C9	C11	1.407465
C9	C10	1.411204
C10	C16	1.504482
C10	C13	1.387116
C11	C17	1.505033
C11	C14	1.392506
C12	C13	1.388927
C12	C21	1.495604
C12	C14	1.385873
C13	H25	1.083576
C14	H26	1.083565
C16	H31	1.089500
C16	H32	1.088304
C16	H33	1.089001
C17	H34	1.089310
C17	H36	1.087470
C17	H35	1.088160
C18	H28	1.088241
C18	H27	1.090627
C18	C23	1.517709
C19	H30	1.086095
C19	C24	1.515426
C19	H29	1.091295
C21	H38	1.089814
C21	H37	1.091832
C21	H39	1.088789
C22	H40	1.077985
C23	H41	1.090370
C23	H42	1.090067
C23	H43	1.089437
C24	H44	1.090535
C24	H46	1.088566
C24	H45	1.090394

Solvation input


CPCM Dielectric	-0.04777993Eh
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	-1465.94238525	Eh
Nuclear Repulsion	2361.71359331	Eh
Electronic Energy	-3827.65597856	Eh
One Electron Energy	-6697.82235053	Eh
Two Electron Energy	2870.16637197	Eh
Potential Energy	-2926.45974936	Eh
Kinetic Energy	1460.51736412	Eh
Virial Ratio	2.00371445
Dispersion correction	-0.024384424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.52634	5.49513	-0.03121
y	-0.94448	-1.01465	-1.95913
z	17.54016	-14.07890	3.46126
μ [Debye]			10.10968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94238525	Eh
Final Single Point Energy	-1465.96676967
CPCM Dielectric	-0.04777993	Eh
Nuclear Repulsion	2361.71359331	Eh
Dispersion correction	-0.024384424	Eh

Report data

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