cafenstrole_CONF73_water

Title:	cafenstrole_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368442
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_CONF73_water
S	1.070088	1.002040	-1.522234
O	0.753756	2.337378	-1.035068
O	1.368453	0.854692	-2.939092
O	-4.323247	-1.351225	-0.684157
N	-3.749494	0.000701	1.051710
N	-2.179336	-0.651958	-0.585125
N	-1.386174	0.418052	-0.575597
N	-0.398490	-1.294893	-1.647740
C	2.322779	0.246645	-0.508491
C	3.310212	-0.583524	-1.078590
C	2.253722	0.460573	0.883280
C	4.192118	-0.983840	1.160182
C	4.224358	-1.173871	-0.214272
C	3.200513	-0.169069	1.683073
C	-0.344507	-0.025430	-1.215026
C	3.478597	-0.904619	-2.538871
C	1.239023	1.312168	1.596702
C	-5.133436	0.038252	1.530159
C	-2.741865	0.467554	2.008369
C	-3.515891	-0.691823	-0.058172
C	5.208160	-1.635491	2.043453
C	-1.580529	-1.663298	-1.240880
C	-5.520378	-1.180099	2.349024
C	-2.582652	1.973686	2.044304
H	4.988940	-1.814991	-0.636782
H	3.153079	-0.017790	2.754670
H	-5.234730	0.940739	2.131952
H	-5.800922	0.160393	0.678770
H	-3.059408	0.109706	2.989259
H	-1.789218	-0.018374	1.816554
H	2.588967	-1.350224	-2.977698
H	3.739150	-0.028193	-3.128099
H	4.288414	-1.622577	-2.649721
H	0.211419	1.103782	1.305840
H	1.309457	1.128969	2.666738
H	1.418211	2.373741	1.436693
H	5.327762	-2.690495	1.796648
H	6.185358	-1.165784	1.918131
H	4.935122	-1.558122	3.094399
H	-2.030017	-2.633784	-1.377974
H	-5.485523	-2.094767	1.758619
H	-4.868761	-1.305292	3.214316
H	-6.538454	-1.060071	2.719171
H	-1.847010	2.239006	2.803996
H	-2.239889	2.365728	1.089156
H	-3.516879	2.471501	2.306221

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	1.455410
S1	O2	1.456202
S1	C9	1.779756
S1	C15	1.775148
O4	C20	1.215933
N5	C19	1.465764
N5	C18	1.464793
N5	C20	1.328909
N6	C20	1.437236
N6	C22	1.345880
N6	N7	1.331960
N7	C15	1.300237
N8	C22	1.303255
N8	C15	1.342271
C9	C11	1.409809
C9	C10	1.410396
C10	C13	1.389683
C10	C16	1.504618
C11	C14	1.390155
C11	C17	1.504593
C12	C14	1.385838
C12	C13	1.387903
C12	C21	1.495713
C13	H25	1.083575
C14	H26	1.083261
C16	H33	1.087913
C16	H31	1.087462
C16	H32	1.087750
C17	H34	1.088116
C17	H36	1.088416
C17	H35	1.087888
C18	H28	1.088724
C18	H27	1.089449
C18	C23	1.518105
C19	H30	1.086488
C19	H29	1.091345
C19	C24	1.514950
C21	H38	1.091442
C21	H37	1.090069
C21	H39	1.088588
C22	H40	1.078275
C23	H41	1.089225
C23	H43	1.089906
C23	H42	1.090417
C24	H44	1.090273
C24	H46	1.090505
C24	H45	1.087884

Solvation input


CPCM Dielectric	-0.04849722Eh
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	-1465.94286755	Eh
Nuclear Repulsion	2372.88559238	Eh
Electronic Energy	-3838.82845993	Eh
One Electron Energy	-6719.81524374	Eh
Two Electron Energy	2880.98678381	Eh
Potential Energy	-2926.45314579	Eh
Kinetic Energy	1460.51027824	Eh
Virial Ratio	2.00371965
Dispersion correction	-0.024830992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.10191	3.14308	0.04116
y	-3.10785	1.45811	-1.64974
z	25.30218	-20.99813	4.30405
μ [Debye]			11.71662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94286755	Eh
Final Single Point Energy	-1465.96769855
CPCM Dielectric	-0.04849722	Eh
Nuclear Repulsion	2372.88559238	Eh
Dispersion correction	-0.024830992	Eh

Report data

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