cafenstrole_CONF78_water

Title:	cafenstrole_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368440
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_CONF78_water
S	1.041193	0.928631	-1.499463
O	0.708905	2.264382	-1.023889
O	1.288814	0.761897	-2.923879
O	-4.263588	-1.584068	-0.531335
N	-3.828101	0.040924	0.996598
N	-2.166756	-0.752931	-0.483405
N	-1.409138	0.340055	-0.558449
N	-0.334097	-1.432322	-1.429830
C	2.346135	0.219487	-0.521709
C	3.370251	-0.543319	-1.119739
C	2.280897	0.401414	0.874492
C	4.273279	-0.974228	1.104951
C	4.313198	-1.116060	-0.275121
C	3.255084	-0.211333	1.654157
C	-0.335088	-0.126131	-1.120863
C	3.558505	-0.799404	-2.590343
C	1.251963	1.216792	1.608907
C	-5.227466	0.050844	1.428815
C	-2.890550	0.712955	1.901165
C	-3.515189	-0.791410	0.008766
C	5.296323	-1.643227	1.966924
C	-1.513828	-1.801970	-1.018284
C	-5.558823	-1.059212	2.410074
C	-2.807750	2.211088	1.693661
H	5.108194	-1.704125	-0.717997
H	3.211095	-0.085167	2.729086
H	-5.408779	1.022697	1.887093
H	-5.872858	-0.000847	0.553353
H	-3.238985	0.503767	2.913512
H	-1.907841	0.255828	1.833449
H	2.711929	-1.314025	-3.040156
H	3.730638	0.116307	-3.151741
H	4.432305	-1.434106	-2.726358
H	1.392492	2.283115	1.446240
H	0.224634	0.977104	1.340625
H	1.349571	1.035918	2.676219
H	5.201160	-1.344887	3.009556
H	5.191535	-2.728393	1.918256
H	6.307374	-1.406311	1.634956
H	-1.925108	-2.797090	-1.071475
H	-6.597976	-0.967582	2.726386
H	-5.431038	-2.045619	1.966159
H	-4.936462	-1.002510	3.303766
H	-2.139648	2.641463	2.439474
H	-2.419862	2.460936	0.708795
H	-3.781089	2.687169	1.812634

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	1.455362
S1	O2	1.456302
S1	C9	1.778134
S1	C15	1.774827
O4	C20	1.216601
N5	C18	1.464627
N5	C19	1.465902
N5	C20	1.329100
N6	C20	1.435961
N6	C22	1.346437
N6	N7	1.332004
N7	C15	1.298931
N8	C22	1.302987
N8	C15	1.342236
C9	C11	1.409514
C9	C10	1.410080
C10	C13	1.389446
C10	C16	1.504558
C11	C14	1.390100
C11	C17	1.504298
C12	C14	1.385769
C12	C13	1.387915
C12	C21	1.495719
C13	H25	1.083503
C14	H26	1.083201
C16	H33	1.088519
C16	H31	1.088052
C16	H32	1.087807
C17	H35	1.088499
C17	H34	1.087775
C17	H36	1.086921
C18	H28	1.088869
C18	H27	1.089675
C18	C23	1.518187
C19	H30	1.085941
C19	H29	1.090877
C19	C24	1.514700
C21	H37	1.088643
C21	H39	1.090209
C21	H38	1.091299
C22	H40	1.078074
C23	H42	1.089215
C23	H41	1.090086
C23	H43	1.090520
C24	H46	1.090044
C24	H45	1.087585
C24	H44	1.089872

Solvation input


CPCM Dielectric	-0.04802323Eh
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	-1465.94281993	Eh
Nuclear Repulsion	2369.67691071	Eh
Electronic Energy	-3835.61973064	Eh
One Electron Energy	-6713.49716727	Eh
Two Electron Energy	2877.87743663	Eh
Potential Energy	-2926.46689530	Eh
Kinetic Energy	1460.52407537	Eh
Virial Ratio	2.00371014
Dispersion correction	-0.024618358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.49648	3.54418	0.04770
y	-1.12892	-0.18165	-1.31057
z	23.83660	-19.68883	4.14776
μ [Debye]			11.05721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94281993	Eh
Final Single Point Energy	-1465.96743829
CPCM Dielectric	-0.04802323	Eh
Nuclear Repulsion	2369.67691071	Eh
Dispersion correction	-0.024618358	Eh

Report data

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