cafenstrole_CONF76_water

Title:	cafenstrole_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/262199
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22N4O3S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

46
cafenstrole_CONF76_water
S	1.097059	1.077822	-1.522842
O	0.807468	2.409758	-1.009606
O	1.420382	0.955192	-2.936778
O	-4.340539	-1.195904	-0.725393
N	-3.674096	-0.047460	1.119233
N	-2.175389	-0.561325	-0.631499
N	-1.356066	0.486718	-0.558270
N	-0.445688	-1.151133	-1.803752
C	2.305490	0.262246	-0.503489
C	3.270025	-0.593348	-1.073381
C	2.226018	0.456314	0.892015
C	4.103838	-1.066247	1.169636
C	4.152181	-1.229971	-0.206533
C	3.136256	-0.221272	1.692737
C	-0.346541	0.076079	-1.268759
C	3.454479	-0.891525	-2.536652
C	1.240378	1.340429	1.606327
C	-5.038443	-0.047134	1.653131
C	-2.626560	0.307615	2.080384
C	-3.495476	-0.622933	-0.064688
C	5.042591	-1.808918	2.066151
C	-1.623761	-1.525472	-1.390792
C	-5.413444	-1.347075	2.342082
C	-2.468575	1.800890	2.283926
H	4.902719	-1.886387	-0.630437
H	3.082296	-0.081544	2.765722
H	-5.100103	0.779886	2.359402
H	-5.736715	0.183044	0.850078
H	-2.901291	-0.163446	3.026127
H	-1.681353	-0.145164	1.793894
H	4.220438	-1.656926	-2.644971
H	2.551031	-1.266712	-3.011052
H	3.787123	-0.018537	-3.095568
H	0.209729	1.185672	1.295532
H	1.286334	1.134672	2.673734
H	1.471210	2.395491	1.468571
H	6.002129	-1.987644	1.582779
H	5.218686	-1.270639	2.996424
H	4.625214	-2.783358	2.328584
H	-2.102036	-2.469936	-1.595845
H	-6.410830	-1.255818	2.771955
H	-5.423733	-2.187248	1.648827
H	-4.724985	-1.581696	3.154527
H	-2.161513	2.303100	1.368523
H	-3.393397	2.260537	2.634390
H	-1.706852	1.980994	3.042889

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	C9	1.778918
S1	C15	1.775395
S1	O2	1.456478
S1	O3	1.455607
O4	C20	1.216124
N5	C19	1.465340
N5	C18	1.465090
N5	C20	1.328436
N6	C20	1.437950
N6	C22	1.345511
N6	N7	1.332309
N7	C15	1.300984
N8	C15	1.342422
N8	C22	1.303273
C9	C11	1.411173
C9	C10	1.409662
C10	C16	1.504691
C10	C13	1.391012
C11	C17	1.504456
C11	C14	1.388817
C12	C21	1.495512
C12	C14	1.387023
C12	C13	1.386717
C13	H25	1.083459
C14	H26	1.083389
C16	H33	1.088645
C16	H31	1.088239
C16	H32	1.087216
C17	H36	1.088768
C17	H35	1.088028
C17	H34	1.087557
C18	C23	1.518264
C18	H27	1.089304
C18	H28	1.088788
C19	C24	1.515341
C19	H29	1.091698
C19	H30	1.086509
C21	H39	1.092066
C21	H37	1.089176
C21	H38	1.089110
C22	H40	1.078335
C23	H43	1.090454
C23	H41	1.089907
C23	H42	1.089311
C24	H45	1.090594
C24	H46	1.090268
C24	H44	1.088331

Solvation input


CPCM Dielectric	-0.04870202Eh
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	-1465.94238507	Eh
Nuclear Repulsion	2375.93488979	Eh
Electronic Energy	-3841.87727486	Eh
One Electron Energy	-6725.83542426	Eh
Two Electron Energy	2883.95814940	Eh
Potential Energy	-2926.44460684	Eh
Kinetic Energy	1460.50222177	Eh
Virial Ratio	2.00372486
Dispersion correction	-0.024905864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.97670	2.96591	-0.01079
y	-5.15804	3.17913	-1.97891
z	26.14430	-21.77680	4.36750
μ [Debye]			12.18773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94238507	Eh
CPCM Dielectric	-0.04870202	Eh
Nuclear Repulsion	2375.93488979	Eh
Dispersion correction	-0.024905864	Eh

Report data

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