cafenstrole_CONF109_water

Title:	cafenstrole_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368479
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_CONF109_water
S	1.103423	1.413926	-1.227803
O	0.866601	2.627193	-0.458592
O	1.456548	1.565001	-2.631739
O	-4.460872	-0.666381	-0.788186
N	-3.646993	0.052230	1.217384
N	-2.266332	-0.153455	-0.676376
N	-1.385673	0.809244	-0.412917
N	-0.561216	-0.635115	-1.928845
C	2.253259	0.352646	-0.377280
C	3.115484	-0.491672	-1.104968
C	2.238237	0.350502	1.033785
C	4.023608	-1.303533	1.007679
C	3.986715	-1.296718	-0.378656
C	3.135972	-0.483459	1.688154
C	-0.394915	0.468571	-1.183509
C	3.181312	-0.627503	-2.602040
C	1.333301	1.167655	1.915078
C	-4.980326	-0.013063	1.820110
C	-2.512487	0.090705	2.155219
C	-3.561098	-0.277414	-0.068761
C	4.996164	-2.162682	1.750983
C	-1.764025	-1.004987	-1.588271
C	-5.327328	-1.390071	2.354476
C	-1.666490	-1.169851	2.192923
H	4.654786	-1.952638	-0.923844
H	3.132131	-0.494751	2.771658
H	-4.998912	0.721116	2.624928
H	-5.715896	0.313185	1.087508
H	-1.899831	0.969482	1.968476
H	-2.957063	0.239785	3.136925
H	3.839189	-1.458221	-2.850802
H	2.211767	-0.835103	-3.050402
H	3.587674	0.261982	-3.080835
H	1.373573	0.771148	2.928538
H	1.651789	2.208923	1.962457
H	0.290699	1.154534	1.605783
H	5.278000	-3.042541	1.173948
H	5.911232	-1.606275	1.964591
H	4.588046	-2.491569	2.706068
H	-2.296391	-1.868938	-1.953442
H	-5.321451	-2.140702	1.564289
H	-4.632578	-1.706562	3.133454
H	-6.326330	-1.371112	2.790869
H	-2.281496	-2.054962	2.355914
H	-1.072075	-1.329435	1.293484
H	-0.965905	-1.093932	3.024763

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	1.455526
S1	O2	1.455949
S1	C9	1.780963
S1	C15	1.772195
O4	C20	1.215920
N5	C18	1.464691
N5	C19	1.472453
N5	C20	1.330493
N6	N7	1.331075
N6	C20	1.435612
N6	C22	1.344980
N7	C15	1.300566
N8	C15	1.342127
N8	C22	1.303666
C9	C10	1.409196
C9	C11	1.411147
C10	C16	1.504662
C10	C13	1.390925
C11	C14	1.389107
C11	C17	1.504435
C12	C21	1.495494
C12	C13	1.386843
C12	C14	1.386891
C13	H25	1.083411
C14	H26	1.083570
C16	H31	1.088475
C16	H32	1.088184
C16	H33	1.088833
C17	H36	1.087591
C17	H35	1.089917
C17	H34	1.089009
C18	H27	1.089539
C18	H28	1.088213
C18	C23	1.517270
C19	H30	1.087943
C19	H29	1.087414
C19	C24	1.518596
C21	H38	1.092047
C21	H37	1.089290
C21	H39	1.089456
C22	H40	1.078506
C23	H42	1.090711
C23	H43	1.090323
C23	H41	1.089898
C24	H46	1.090202
C24	H44	1.090055
C24	H45	1.089856

Solvation input


CPCM Dielectric	-0.04852830Eh
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	-1465.94096915	Eh
Nuclear Repulsion	2395.13704280	Eh
Electronic Energy	-3861.07801195	Eh
One Electron Energy	-6764.11535315	Eh
Two Electron Energy	2903.03734120	Eh
Potential Energy	-2926.45447908	Eh
Kinetic Energy	1460.51350993	Eh
Virial Ratio	2.00371613
Dispersion correction	-0.026045299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.10277	1.12398	0.02121
y	-15.29828	12.43410	-2.86419
z	24.38721	-20.47472	3.91250
μ [Debye]			12.32488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94096915	Eh
Final Single Point Energy	-1465.96701445
CPCM Dielectric	-0.0485283	Eh
Nuclear Repulsion	2395.1370428	Eh
Dispersion correction	-0.026045299	Eh

Report data

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