cafenstrole_CONF5_gas

Title:	cafenstrole_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368569
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_CONF5_gas
S	1.098245	1.118751	-1.248615
O	0.760196	2.349661	-0.563919
O	1.264258	1.130411	-2.687402
O	-3.814860	-2.132612	-0.005779
N	-4.081823	0.043867	0.549954
N	-2.032099	-0.815356	-0.346917
N	-1.335061	0.325366	-0.376734
N	-0.116812	-1.352047	-1.231890
C	2.488273	0.326369	-0.456269
C	3.403194	-0.426916	-1.213321
C	2.627978	0.467251	0.936159
C	4.681411	-0.829432	0.822061
C	4.489773	-0.976246	-0.542064
C	3.733829	-0.117677	1.540069
C	-0.206836	-0.046066	-0.908433
C	3.305437	-0.718723	-2.686622
C	1.662322	1.186270	1.841113
C	-5.486040	-0.216144	0.863932
C	-3.628648	1.410352	0.812533
C	-3.385607	-1.006258	0.093350
C	5.854134	-1.465777	1.504797
C	-1.277538	-1.814957	-0.868360
C	-5.693105	-0.690022	2.292527
C	-3.792530	2.329997	-0.383965
H	5.209230	-1.549368	-1.115210
H	3.853108	-0.011070	2.612032
H	-6.027428	0.715761	0.690978
H	-5.885661	-0.945686	0.162307
H	-4.234118	1.770464	1.646631
H	-2.600361	1.416402	1.156472
H	4.074214	-1.441203	-2.956126
H	2.341287	-1.143512	-2.956073
H	3.453387	0.169433	-3.296224
H	0.625137	0.897845	1.675665
H	1.901943	0.952589	2.877062
H	1.715770	2.265415	1.717791
H	6.741282	-1.451960	0.872540
H	6.099606	-0.961287	2.438307
H	5.642113	-2.509840	1.743275
H	-1.623068	-2.831184	-0.955524
H	-5.192514	-1.641328	2.464486
H	-5.315438	0.033852	3.015983
H	-6.755783	-0.830132	2.490950
H	-3.151190	2.022161	-1.206725
H	-4.824553	2.350228	-0.736672
H	-3.512895	3.347526	-0.112186

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	1.448380
S1	O2	1.448525
S1	C9	1.785458
S1	C15	1.782066
O4	C20	1.209445
N5	C19	1.463419
N5	C20	1.340137
N5	C18	1.462195
N6	C20	1.436058
N6	C22	1.356638
N6	N7	1.337160
N7	C15	1.301367
N8	C15	1.348449
N8	C22	1.301432
C9	C11	1.406492
C9	C10	1.406288
C10	C13	1.390325
C10	C16	1.505099
C11	C14	1.389156
C11	C17	1.506128
C12	C14	1.385656
C12	C13	1.385322
C12	C21	1.498780
C13	H25	1.083782
C14	H26	1.083834
C16	H32	1.087490
C16	H31	1.088865
C16	H33	1.087348
C17	H34	1.089181
C17	H35	1.088676
C17	H36	1.087483
C18	C23	1.519316
C18	H28	1.088212
C18	H27	1.091541
C19	H29	1.091785
C19	H30	1.084299
C19	C24	1.517963
C21	H38	1.089132
C21	H37	1.089482
C21	H39	1.091738
C22	H40	1.076896
C23	H41	1.088643
C23	H43	1.090086
C23	H42	1.090878
C24	H46	1.089690
C24	H45	1.090818
C24	H44	1.087664

Total SCF energy

	Value	Units
Total Energy	-1465.91875565	Eh
Nuclear Repulsion	2350.49385941	Eh
Electronic Energy	-3816.41261506	Eh
One Electron Energy	-6674.77493711	Eh
Two Electron Energy	2858.36232206	Eh
Potential Energy	-2926.43956229	Eh
Kinetic Energy	1460.52080664	Eh
Virial Ratio	2.00369591
Dispersion correction	-0.023504858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.01428	6.55028	-0.46400
y	0.45883	-0.99246	-0.53364
z	14.73992	-13.12877	1.61115
μ [Debye]			4.47231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91875565	Eh
Final Single Point Energy	-1465.94226051
Nuclear Repulsion	2350.49385941	Eh
Dispersion correction	-0.023504858	Eh

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