cafenstrole_CONF79_water

Title:	cafenstrole_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368439
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_CONF79_water
S	1.137384	1.167939	-1.256820
O	0.710410	2.421095	-0.649029
O	1.512436	1.201960	-2.662647
O	-4.093961	-1.660453	-1.125883
N	-3.910014	-0.224620	0.624417
N	-2.066668	-0.741671	-0.765061
N	-1.362183	0.381506	-0.635290
N	-0.121673	-1.227942	-1.600001
C	2.382240	0.371326	-0.267795
C	2.205607	0.384202	1.130610
C	3.463008	-0.304969	-0.869178
C	4.218514	-0.962450	1.355583
C	3.138042	-0.292567	1.907861
C	4.357938	-0.952250	-0.025052
C	-0.217813	0.028942	-1.140226
C	1.090035	1.071692	1.870097
C	3.756333	-0.401817	-2.342080
C	-5.340915	-0.349931	0.913560
C	-3.116664	0.422559	1.671946
C	-3.451972	-0.905503	-0.420227
C	5.217361	-1.667444	2.217158
C	-1.315099	-1.689650	-1.355242
C	-5.678189	-1.583497	1.729583
C	-3.153059	1.935258	1.609630
H	3.008691	-0.296289	2.983432
H	5.194591	-1.477121	-0.470426
H	-5.633827	0.549156	1.454623
H	-5.897144	-0.340090	-0.022023
H	-3.531918	0.084449	2.622826
H	-2.094408	0.056021	1.653764
H	1.114367	0.767830	2.915055
H	1.196095	2.155008	1.844318
H	0.097362	0.828449	1.494250
H	2.937457	-0.838582	-2.909181
H	3.988142	0.566344	-2.781988
H	4.626141	-1.039412	-2.484911
H	5.464762	-2.649277	1.813839
H	6.148097	-1.099568	2.270507
H	4.850311	-1.796590	3.233928
H	-1.668792	-2.686322	-1.564200
H	-5.430580	-2.502199	1.199353
H	-5.153374	-1.587626	2.685607
H	-6.747399	-1.597785	1.941014
H	-2.710046	2.312084	0.690138
H	-4.172836	2.315074	1.682165
H	-2.591834	2.344103	2.449866

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	1.455394
S1	O2	1.456749
S1	C9	1.778322
S1	C15	1.774110
O4	C20	1.216573
N5	C19	1.464774
N5	C20	1.328415
N5	C18	1.465191
N6	C20	1.436948
N6	C22	1.346044
N6	N7	1.332166
N7	C15	1.299555
N8	C22	1.302823
N8	C15	1.341787
C9	C10	1.409575
C9	C11	1.409644
C10	C13	1.389809
C10	C16	1.504654
C11	C14	1.390115
C11	C17	1.504945
C12	C14	1.387695
C12	C21	1.495668
C12	C13	1.386064
C13	H25	1.083328
C14	H26	1.083437
C16	H33	1.088957
C16	H32	1.088801
C16	H31	1.088513
C17	H36	1.087885
C17	H34	1.087624
C17	H35	1.088389
C18	H28	1.088487
C18	C23	1.517014
C18	H27	1.089451
C19	C24	1.514419
C19	H30	1.086134
C19	H29	1.091296
C21	H38	1.091604
C21	H37	1.089894
C21	H39	1.088681
C22	H40	1.078015
C23	H41	1.089251
C23	H43	1.090008
C23	H42	1.090610
C24	H45	1.090627
C24	H46	1.090011
C24	H44	1.087991

Solvation input


CPCM Dielectric	-0.04787163Eh
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	-1465.94272331	Eh
Nuclear Repulsion	2367.47539856	Eh
Electronic Energy	-3833.41812187	Eh
One Electron Energy	-6709.12521329	Eh
Two Electron Energy	2875.70709142	Eh
Potential Energy	-2926.46259299	Eh
Kinetic Energy	1460.51986968	Eh
Virial Ratio	2.00371296
Dispersion correction	-0.024459706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.83175	5.53371	-0.29804
y	-4.32156	2.52458	-1.79697
z	22.77628	-18.85292	3.92336
μ [Debye]			10.99477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94272331	Eh
Final Single Point Energy	-1465.96718301
CPCM Dielectric	-0.04787163	Eh
Nuclear Repulsion	2367.47539856	Eh
Dispersion correction	-0.024459706	Eh

Report data

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