cafenstrole_CONF77_water

Title:	cafenstrole_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368441
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_CONF77_water
S	1.135977	1.138426	-1.257407
O	0.717490	2.398369	-0.657397
O	1.489721	1.155511	-2.669332
O	-4.100832	-1.667284	-1.105742
N	-3.930896	-0.197654	0.617969
N	-2.072730	-0.753745	-0.735295
N	-1.367643	0.371644	-0.630274
N	-0.119531	-1.268125	-1.532729
C	2.397294	0.356700	-0.277128
C	2.227432	0.365232	1.122384
C	3.489849	-0.295080	-0.883701
C	4.269309	-0.938658	1.337239
C	3.177369	-0.291865	1.895035
C	4.401961	-0.924260	-0.043828
C	-0.218457	0.001712	-1.111560
C	1.101813	1.030759	1.866456
C	3.781599	-0.381157	-2.357464
C	-5.366413	-0.307191	0.890002
C	-3.145308	0.458062	1.666210
C	-3.463731	-0.902310	-0.406597
C	5.288404	-1.620078	2.194263
C	-1.316610	-1.720213	-1.287690
C	-5.725470	-1.525127	1.720087
C	-3.176889	1.970212	1.588898
H	3.053007	-0.298895	2.971238
H	5.247752	-1.430485	-0.493437
H	-5.659264	0.602269	1.413277
H	-5.909621	-0.307408	-0.053164
H	-3.569393	0.130017	2.616785
H	-2.123426	0.090007	1.660095
H	1.134705	0.725618	2.910517
H	1.187997	2.115703	1.842494
H	0.112406	0.770519	1.493729
H	4.667298	-0.995586	-2.503721
H	2.973166	-0.837570	-2.923916
H	3.987277	0.593794	-2.795571
H	4.914246	-1.793895	3.201809
H	5.588735	-2.577239	1.768672
H	6.189515	-1.009476	2.277621
H	-1.670281	-2.722041	-1.470585
H	-5.479695	-2.454030	1.207123
H	-5.213665	-1.519322	2.682976
H	-6.797408	-1.526338	1.917231
H	-2.722886	2.336840	0.670487
H	-4.196046	2.354139	1.647381
H	-2.623123	2.385047	2.431148

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	1.455664
S1	O2	1.456914
S1	C9	1.778472
S1	C15	1.774227
O4	C20	1.216506
N5	C18	1.465165
N5	C19	1.464896
N5	C20	1.328352
N6	C20	1.437010
N6	C22	1.345704
N6	N7	1.332170
N7	C15	1.299659
N8	C22	1.302853
N8	C15	1.341512
C9	C11	1.409406
C9	C10	1.409808
C10	C13	1.389657
C10	C16	1.504522
C11	C14	1.390397
C11	C17	1.504827
C12	C21	1.495787
C12	C14	1.387498
C12	C13	1.386294
C13	H25	1.083387
C14	H26	1.083409
C16	H33	1.088842
C16	H32	1.088625
C16	H31	1.088235
C17	H35	1.087541
C17	H34	1.087831
C17	H36	1.088472
C18	H27	1.089356
C18	C23	1.517014
C18	H28	1.088410
C19	C24	1.514454
C19	H30	1.086161
C19	H29	1.091354
C21	H39	1.091689
C21	H38	1.089717
C21	H37	1.088740
C22	H40	1.078051
C23	H42	1.090474
C23	H41	1.089219
C23	H43	1.089917
C24	H45	1.090643
C24	H46	1.090014
C24	H44	1.088124

Solvation input


CPCM Dielectric	-0.04806234Eh
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	-1465.94287946	Eh
Nuclear Repulsion	2365.30092029	Eh
Electronic Energy	-3831.24379975	Eh
One Electron Energy	-6704.80162946	Eh
Two Electron Energy	2873.55782971	Eh
Potential Energy	-2926.46233954	Eh
Kinetic Energy	1460.51946008	Eh
Virial Ratio	2.00371335
Dispersion correction	-0.024395149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.81587	5.52823	-0.28764
y	-3.79228	2.07280	-1.71948
z	22.54447	-18.61945	3.92502
μ [Debye]			10.91647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94287946	Eh
Final Single Point Energy	-1465.96727461
CPCM Dielectric	-0.04806234	Eh
Nuclear Repulsion	2365.30092029	Eh
Dispersion correction	-0.024395149	Eh

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