cafenstrole_CONF45_gas

Title:	cafenstrole_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368570
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_CONF45_gas
S	1.119591	1.237245	-1.199792
O	0.724541	2.384558	-0.409000
O	1.421155	1.412029	-2.604999
O	-3.992867	-1.895942	-1.005382
N	-4.040800	-0.117879	0.396772
N	-2.064085	-0.768822	-0.763324
N	-1.358815	0.350260	-0.570150
N	-0.125431	-1.171793	-1.663056
C	2.428906	0.342935	-0.377943
C	2.466053	0.357808	1.028377
C	3.388936	-0.356277	-1.129876
C	4.514339	-0.949870	0.948311
C	3.520911	-0.291965	1.656085
C	4.419870	-0.977016	-0.433136
C	-0.214869	0.059643	-1.119402
C	1.442822	1.006984	1.922947
C	3.393723	-0.520756	-2.625834
C	-5.481709	-0.288760	0.566981
C	-3.415227	0.839203	1.307913
C	-3.450013	-0.967603	-0.454278
C	5.631971	-1.654318	1.656000
C	-1.305255	-1.669963	-1.433407
C	-5.840496	-1.336773	1.607346
C	-3.482307	2.272334	0.813560
H	3.562530	-0.280209	2.739066
H	5.174123	-1.508766	-1.000972
H	-5.884023	0.683804	0.854165
H	-5.928784	-0.541193	-0.392643
H	-3.946431	0.745782	2.258269
H	-2.386488	0.557009	1.509621
H	1.515931	2.091614	1.904964
H	0.418220	0.753928	1.654410
H	1.603021	0.674782	2.947180
H	3.612152	0.409780	-3.143636
H	4.160485	-1.243468	-2.899387
H	2.441644	-0.888785	-3.000324
H	5.879851	-1.169687	2.599570
H	5.356578	-2.686265	1.881972
H	6.534637	-1.685263	1.047266
H	-1.660162	-2.646588	-1.717700
H	-5.501771	-2.324306	1.300975
H	-5.401846	-1.107135	2.579232
H	-6.921852	-1.378559	1.737558
H	-4.507584	2.576081	0.598703
H	-3.093128	2.945892	1.576591
H	-2.882997	2.403338	-0.083751

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	1.447790
S1	O2	1.448359
S1	C9	1.785926
S1	C15	1.781570
O4	C20	1.208395
N5	C18	1.460955
N5	C19	1.462028
N5	C20	1.339905
N6	C20	1.433813
N6	C22	1.355319
N6	N7	1.336812
N7	C15	1.301825
N8	C22	1.301114
N8	C15	1.349071
C9	C10	1.406889
C9	C11	1.405688
C10	C13	1.388866
C10	C16	1.506216
C11	C14	1.390535
C11	C17	1.504981
C12	C13	1.385887
C12	C14	1.384939
C12	C21	1.498723
C13	H25	1.083844
C14	H26	1.083556
C16	H32	1.089017
C16	H33	1.088612
C16	H31	1.087240
C17	H35	1.088608
C17	H36	1.087264
C17	H34	1.087073
C18	H27	1.090968
C18	C23	1.519677
C18	H28	1.088337
C19	C24	1.517481
C19	H30	1.085644
C19	H29	1.092740
C21	H37	1.089328
C21	H39	1.089183
C21	H38	1.091705
C22	H40	1.077301
C23	H42	1.090738
C23	H41	1.088035
C23	H43	1.089969
C24	H45	1.089659
C24	H46	1.086969
C24	H44	1.090696

Total SCF energy

	Value	Units
Total Energy	-1465.91947643	Eh
Nuclear Repulsion	2355.59475611	Eh
Electronic Energy	-3821.51423254	Eh
One Electron Energy	-6684.86980138	Eh
Two Electron Energy	2863.35556884	Eh
Potential Energy	-2926.45220536	Eh
Kinetic Energy	1460.53272894	Eh
Virial Ratio	2.00368821
Dispersion correction	-0.023762132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.78855	6.36965	-0.41890
y	-2.98928	2.00583	-0.98345
z	18.52335	-16.57768	1.94567
μ [Debye]			5.64272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91947643	Eh
Final Single Point Energy	-1465.94323856
Nuclear Repulsion	2355.59475611	Eh
Dispersion correction	-0.023762132	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License