cafenstrole_CONF98_water

Title:	cafenstrole_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368430
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_CONF98_water
S	1.040882	0.891875	-1.431819
O	0.776118	2.255338	-0.992708
O	1.154404	0.660949	-2.865476
O	-4.176317	-1.745459	-0.270653
N	-4.121068	0.357311	0.589820
N	-2.196750	-0.684440	-0.342329
N	-1.463372	0.402489	-0.584934
N	-0.240477	-1.461001	-0.887654
C	2.420618	0.206064	-0.546655
C	3.418444	-0.532674	-1.210626
C	2.458758	0.414333	0.847610
C	4.528673	-0.858647	0.936867
C	4.457627	-1.038824	-0.436139
C	3.520483	-0.132447	1.555358
C	-0.317016	-0.121348	-0.896213
C	3.479931	-0.835484	-2.682556
C	1.439884	1.186017	1.640673
C	-5.557206	0.281119	0.878539
C	-3.375052	1.408784	1.299579
C	-3.588331	-0.718561	0.013671
C	5.640307	-1.463651	1.734157
C	-1.449482	-1.790224	-0.532980
C	-5.871725	-0.364320	2.215478
C	-2.534749	0.908536	2.459942
H	5.237868	-1.604179	-0.931470
H	3.558211	0.016250	2.627880
H	-5.938243	1.301293	0.853661
H	-6.052560	-0.251572	0.069749
H	-2.771318	1.978107	0.599801
H	-4.130170	2.095639	1.675922
H	3.594612	0.061932	-3.287155
H	4.342669	-1.469181	-2.876713
H	2.599418	-1.367741	-3.035913
H	1.612910	1.023532	2.702321
H	1.512275	2.256714	1.459080
H	0.411438	0.886195	1.441941
H	5.888375	-0.855601	2.603132
H	5.350511	-2.450144	2.101956
H	6.539786	-1.592728	1.134065
H	-1.817404	-2.793292	-0.392499
H	-5.467267	-1.374188	2.281085
H	-5.477322	0.218029	3.048048
H	-6.952638	-0.428153	2.342508
H	-3.144748	0.398589	3.204863
H	-1.740412	0.229800	2.150981
H	-2.060188	1.762712	2.943489

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	1.456567
S1	O2	1.456691
S1	C9	1.776942
S1	C15	1.776902
O4	C20	1.216999
N5	C19	1.471697
N5	C18	1.466852
N5	C20	1.331637
N6	C22	1.348153
N6	C20	1.436801
N6	N7	1.333460
N7	C15	1.298242
N8	C22	1.302257
N8	C15	1.341865
C9	C11	1.410250
C9	C10	1.407923
C10	C13	1.391373
C10	C16	1.504012
C11	C14	1.388213
C11	C17	1.504177
C12	C14	1.387928
C12	C13	1.386599
C12	C21	1.495805
C13	H25	1.083400
C14	H26	1.083438
C16	H32	1.087927
C16	H33	1.087870
C16	H31	1.088139
C17	H36	1.089536
C17	H34	1.087858
C17	H35	1.088397
C18	H27	1.089295
C18	C23	1.517537
C18	H28	1.087785
C19	C24	1.517498
C19	H30	1.087937
C19	H29	1.085501
C21	H37	1.089211
C21	H39	1.088960
C21	H38	1.091983
C22	H40	1.077612
C23	H42	1.089888
C23	H41	1.089827
C23	H43	1.090222
C24	H46	1.090249
C24	H45	1.089546
C24	H44	1.089519

Solvation input


CPCM Dielectric	-0.04578536Eh
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	-1465.94119323	Eh
Nuclear Repulsion	2365.23768949	Eh
Electronic Energy	-3831.17888272	Eh
One Electron Energy	-6704.80542062	Eh
Two Electron Energy	2873.62653790	Eh
Potential Energy	-2926.45777605	Eh
Kinetic Energy	1460.51658281	Eh
Virial Ratio	2.00371417
Dispersion correction	-0.024796595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.78136	3.59518	-0.18618
y	-0.93788	0.24987	-0.68801
z	22.39655	-18.81406	3.58249
μ [Debye]			9.28443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94119323	Eh
Final Single Point Energy	-1465.96598983
CPCM Dielectric	-0.04578536	Eh
Nuclear Repulsion	2365.23768949	Eh
Dispersion correction	-0.024796595	Eh

Report data

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