cafenstrole_CONF143_gas

Title:	cafenstrole_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368582
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_CONF143_gas
S	1.093872	1.734883	0.416756
O	1.599419	2.481466	1.547160
O	0.594296	2.438177	-0.745665
O	-3.992614	-1.130459	1.758828
N	-3.605873	-1.093281	-0.476395
N	-1.975474	-0.380421	1.091909
N	-1.274368	0.428731	0.292466
N	-0.218424	0.154370	2.253150
C	2.259467	0.472949	-0.081452
C	2.181701	-0.054368	-1.383784
C	3.203548	-0.003965	0.847912
C	4.072667	-1.497715	-0.868772
C	3.104726	-1.030301	-1.742062
C	4.093725	-0.980097	0.416543
C	-0.237404	0.718124	1.027677
C	1.171121	0.326522	-2.434535
C	3.323850	0.432633	2.284108
C	-5.010057	-1.408911	-0.738335
C	-2.695857	-1.151959	-1.616700
C	-3.282015	-0.901243	0.810259
C	5.073101	-2.526734	-1.299453
C	-1.333229	-0.517946	2.274438
C	-5.930894	-0.207092	-0.605514
C	-2.803292	0.046459	-2.541513
H	3.056436	-1.441361	-2.743655
H	4.826434	-1.353432	1.122457
H	-5.058559	-1.801007	-1.754220
H	-5.335386	-2.210758	-0.074247
H	-1.672802	-1.271135	-1.272391
H	-2.936890	-2.068684	-2.161215
H	1.238094	-0.377799	-3.262506
H	0.146858	0.311876	-2.067695
H	1.349832	1.324244	-2.828601
H	2.377460	0.379747	2.818159
H	4.030209	-0.220335	2.794257
H	3.689161	1.453145	2.371585
H	5.269744	-3.250265	-0.508644
H	4.736015	-3.073396	-2.178997
H	6.025398	-2.056761	-1.551973
H	-1.717326	-1.106340	3.091534
H	-6.949560	-0.491352	-0.870249
H	-5.949400	0.170900	0.414785
H	-5.624315	0.602509	-1.267116
H	-3.813597	0.163168	-2.935597
H	-2.520079	0.961500	-2.025552
H	-2.135421	-0.082814	-3.393593

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	1.447557
S1	C9	1.788659
S1	O2	1.445952
S1	C15	1.783065
O4	C20	1.207176
N5	C20	1.340612
N5	C18	1.462863
N5	C19	1.460092
N6	N7	1.336183
N6	C20	1.434445
N6	C22	1.352689
N7	C15	1.303679
N8	C15	1.349060
N8	C22	1.302018
C9	C10	1.407188
C9	C11	1.407996
C10	C16	1.506794
C10	C13	1.390246
C11	C17	1.505905
C11	C14	1.389722
C12	C21	1.498411
C12	C14	1.385787
C12	C13	1.384926
C13	H25	1.083739
C14	H26	1.083769
C16	H32	1.088072
C16	H33	1.087509
C16	H31	1.089077
C17	H36	1.087451
C17	H34	1.087962
C17	H35	1.088835
C18	H27	1.090006
C18	H28	1.090784
C18	C23	1.519852
C19	H30	1.093151
C19	H29	1.085999
C19	C24	1.517573
C21	H37	1.089745
C21	H39	1.091563
C21	H38	1.089066
C22	H40	1.077675
C23	H41	1.090215
C23	H42	1.088224
C23	H43	1.089569
C24	H45	1.087991
C24	H46	1.090323
C24	H44	1.090706

Total SCF energy

	Value	Units
Total Energy	-1465.91756167	Eh
Nuclear Repulsion	2383.08413407	Eh
Electronic Energy	-3849.00169574	Eh
One Electron Energy	-6739.63399574	Eh
Two Electron Energy	2890.63230000	Eh
Potential Energy	-2926.44376887	Eh
Kinetic Energy	1460.52620720	Eh
Virial Ratio	2.00369138
Dispersion correction	-0.025037485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.84061	5.55601	-0.28460
y	-13.81695	11.44710	-2.36985
z	-17.83542	16.41019	-1.42522
μ [Debye]			7.06622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91756167	Eh
Final Single Point Energy	-1465.94259915
Nuclear Repulsion	2383.08413407	Eh
Dispersion correction	-0.025037485	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License