cafenstrole_CONF97_water

Title:	cafenstrole_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368431
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_CONF97_water
S	1.046057	0.952607	-1.452921
O	0.773677	2.307166	-0.992312
O	1.212728	0.752993	-2.885472
O	-4.247630	-1.597719	-0.427329
N	-4.044093	0.361777	0.711883
N	-2.219884	-0.623764	-0.441048
N	-1.466415	0.462167	-0.616671
N	-0.292486	-1.400585	-1.077730
C	2.387422	0.232973	-0.535839
C	3.389755	-0.521592	-1.179150
C	2.382905	0.416395	0.860930
C	4.406125	-0.925395	1.001685
C	4.380167	-1.076806	-0.377912
C	3.400817	-0.178976	1.596775
C	-0.337398	-0.062143	-0.987095
C	3.507011	-0.784656	-2.655563
C	1.366432	1.212633	1.632781
C	-5.468086	0.324966	1.060070
C	-3.202115	1.239637	1.541135
C	-3.597668	-0.647998	-0.033444
C	5.496469	-1.551743	1.812249
C	-1.502826	-1.728731	-0.726442
C	-5.762988	-0.468985	2.319304
C	-2.342175	0.508887	2.556130
H	5.158621	-1.660197	-0.855237
H	3.402005	-0.053447	2.672719
H	-5.788507	1.358780	1.184194
H	-6.027709	-0.072614	0.216218
H	-2.598131	1.885337	0.910882
H	-3.895124	1.893558	2.066423
H	3.681593	0.127394	-3.223302
H	4.356985	-1.441498	-2.829128
H	2.628312	-1.274139	-3.069128
H	1.490877	2.282460	1.474796
H	0.335481	0.961619	1.389634
H	1.493936	1.023671	2.696397
H	5.307424	-1.460233	2.880323
H	5.604087	-2.610271	1.573896
H	6.456657	-1.078406	1.600428
H	-1.893539	-2.730627	-0.653166
H	-5.429859	-1.503036	2.231329
H	-5.287289	-0.028906	3.195618
H	-6.838100	-0.478154	2.499322
H	-2.948839	-0.084332	3.239366
H	-1.605471	-0.151821	2.099768
H	-1.793734	1.243399	3.146383

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	1.455963
S1	O2	1.456428
S1	C9	1.777125
S1	C15	1.777824
O4	C20	1.216374
N5	C18	1.466406
N5	C19	1.472149
N5	C20	1.332086
N6	C20	1.437017
N6	C22	1.347803
N6	N7	1.333344
N7	C15	1.298766
N8	C22	1.302308
N8	C15	1.342259
C9	C11	1.408768
C9	C10	1.409925
C10	C13	1.389662
C10	C16	1.504243
C11	C14	1.389993
C11	C17	1.504316
C12	C14	1.386332
C12	C13	1.388124
C12	C21	1.496053
C13	H25	1.083593
C14	H26	1.083243
C16	H32	1.088128
C16	H33	1.087539
C16	H31	1.088412
C17	H35	1.088572
C17	H36	1.087770
C17	H34	1.088566
C18	H28	1.087812
C18	H27	1.089425
C18	C23	1.517562
C19	C24	1.517797
C19	H30	1.088026
C19	H29	1.085792
C21	H39	1.091273
C21	H38	1.090356
C21	H37	1.088528
C22	H40	1.077878
C23	H41	1.089943
C23	H43	1.090118
C23	H42	1.089902
C24	H46	1.090272
C24	H44	1.089386
C24	H45	1.089740

Solvation input


CPCM Dielectric	-0.04653308Eh
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	-1465.94152335	Eh
Nuclear Repulsion	2371.26961670	Eh
Electronic Energy	-3837.21114005	Eh
One Electron Energy	-6716.76046699	Eh
Two Electron Energy	2879.54932694	Eh
Potential Energy	-2926.45441593	Eh
Kinetic Energy	1460.51289258	Eh
Virial Ratio	2.00371693
Dispersion correction	-0.025116289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.03012	2.92920	-0.10092
y	-2.74435	1.81886	-0.92549
z	23.85331	-20.03042	3.82289
μ [Debye]			10.00099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94152335	Eh
Final Single Point Energy	-1465.96663964
CPCM Dielectric	-0.04653308	Eh
Nuclear Repulsion	2371.2696167	Eh
Dispersion correction	-0.025116289	Eh

Report data

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