cafenstrole_CONF83_gas

Title:	cafenstrole_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368557
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_CONF83_gas
S	1.110172	1.215497	-1.170936
O	0.772715	2.395870	-0.402466
O	1.449248	1.345902	-2.571612
O	-4.193951	-1.510865	-0.656782
N	-3.746636	-0.166583	1.116888
N	-2.111300	-0.665970	-0.525208
N	-1.311032	0.380706	-0.306130
N	-0.378933	-1.021123	-1.789206
C	2.343001	0.246584	-0.311037
C	3.179620	-0.622354	-1.037558
C	2.432699	0.350143	1.088856
C	4.294047	-1.216558	1.045709
C	4.143239	-1.328087	-0.327534
C	3.421157	-0.388105	1.730483
C	-0.294913	0.123565	-1.079212
C	3.109147	-0.881145	-2.518984
C	1.535980	1.179445	1.971187
C	-5.148094	-0.204758	1.523959
C	-2.816521	0.362594	2.112220
C	-3.442558	-0.816297	-0.015777
C	5.372847	-1.971295	1.761191
C	-1.539589	-1.491013	-1.433684
C	-5.518621	-1.454979	2.305524
C	-2.716047	1.877241	2.112981
H	4.795706	-1.998154	-0.875378
H	3.503632	-0.311881	2.808319
H	-5.325471	0.685912	2.128491
H	-5.777211	-0.112907	0.640327
H	-3.173963	0.012474	3.084113
H	-1.833443	-0.081777	1.981578
H	3.431542	-0.021822	-3.101769
H	3.764497	-1.715572	-2.763220
H	2.105000	-1.140769	-2.846667
H	0.477475	1.029389	1.765306
H	1.712245	0.908341	3.010885
H	1.729617	2.243969	1.864134
H	5.444196	-2.999320	1.406191
H	6.345101	-1.504318	1.595804
H	5.201708	-1.998320	2.836211
H	-2.006245	-2.395695	-1.787020
H	-5.414105	-2.346535	1.690412
H	-4.899715	-1.573863	3.195459
H	-6.555701	-1.394416	2.634578
H	-3.690998	2.346155	2.250108
H	-2.079693	2.202341	2.936457
H	-2.279821	2.240514	1.186235

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	1.447022
S1	O2	1.448345
S1	C9	1.788319
S1	C15	1.781851
O4	C20	1.207437
N5	C19	1.461447
N5	C20	1.340717
N5	C18	1.459880
N6	C20	1.433306
N6	C22	1.353838
N6	N7	1.335648
N7	C15	1.302411
N8	C22	1.301659
N8	C15	1.349615
C9	C11	1.406581
C9	C10	1.408125
C10	C13	1.389516
C10	C16	1.505511
C11	C14	1.390591
C11	C17	1.506770
C12	C14	1.384625
C12	C13	1.385994
C12	C21	1.498450
C13	H25	1.083899
C14	H26	1.083671
C16	H33	1.087700
C16	H32	1.088762
C16	H31	1.087204
C17	H34	1.088732
C17	H36	1.087275
C17	H35	1.088824
C18	C23	1.520259
C18	H28	1.088591
C18	H27	1.090970
C19	H29	1.093126
C19	C24	1.517976
C19	H30	1.086727
C21	H38	1.091191
C21	H37	1.089932
C21	H39	1.088893
C22	H40	1.077527
C23	H41	1.088190
C23	H43	1.089715
C23	H42	1.090487
C24	H45	1.090298
C24	H44	1.090511
C24	H46	1.086793

Total SCF energy

	Value	Units
Total Energy	-1465.91930030	Eh
Nuclear Repulsion	2370.22524676	Eh
Electronic Energy	-3836.14454706	Eh
One Electron Energy	-6713.98404366	Eh
Two Electron Energy	2877.83949660	Eh
Potential Energy	-2926.44481136	Eh
Kinetic Energy	1460.52551105	Eh
Virial Ratio	2.00369305
Dispersion correction	-0.024446468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.00140	3.77163	-0.22977
y	-5.74429	4.45644	-1.28785
z	23.06010	-20.77990	2.28020
μ [Debye]			6.68192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.9193003	Eh
Final Single Point Energy	-1465.94374677
Nuclear Repulsion	2370.22524676	Eh
Dispersion correction	-0.024446468	Eh

Report data

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