benalaxyl_CONF3_gas

Title:	benalaxyl_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380896
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
benalaxyl_CONF3_gas
O	3.940194	1.020681	-0.908126
O	1.306574	1.910166	0.612622
O	3.482846	-0.211066	0.898811
N	0.767207	-0.178266	-0.008072
C	1.900940	-0.148153	-0.927301
C	-0.186668	-1.234139	-0.062318
C	-1.140554	-1.228977	-1.087012
C	-0.148105	-2.254839	0.892070
C	0.561039	0.957275	0.722206
C	-0.643313	1.003240	1.646508
C	2.155751	-1.498736	-1.589450
C	3.169565	0.231375	-0.171137
C	-2.067318	-2.262739	-1.136258
C	-1.101298	-3.266844	0.814208
C	-1.882904	1.448463	0.911886
C	-1.180207	-0.135453	-2.111922
C	0.861264	-2.265544	2.001427
C	-2.052669	-3.273721	-0.190188
C	-1.933419	2.708035	0.318871
C	-2.983075	0.607143	0.796128
C	-3.059902	3.111977	-0.380615
C	-4.110770	1.010225	0.096116
C	-4.151624	2.262729	-0.496915
C	5.182036	1.408295	-0.337968
H	1.728587	0.603780	-1.703205
H	-0.397976	1.718602	2.432665
H	-0.825994	0.041509	2.124200
H	2.352815	-2.276361	-0.852672
H	1.316898	-1.819605	-2.204178
H	3.026256	-1.419013	-2.240628
H	-2.815009	-2.266430	-1.919474
H	-1.087388	-4.062529	1.548899
H	-1.155954	0.854407	-1.656827
H	-0.338849	-0.196192	-2.806141
H	-2.091572	-0.196248	-2.704181
H	0.515777	-1.676278	2.854974
H	1.023536	-3.279961	2.363912
H	1.819874	-1.847115	1.704376
H	-2.783837	-4.070271	-0.237405
H	-1.081166	3.371609	0.401018
H	-2.954081	-0.377968	1.246247
H	-3.085031	4.093099	-0.836651
H	-4.957623	0.341418	0.013390
H	-5.030753	2.578215	-1.043394
H	5.663366	2.046902	-1.073722
H	5.818531	0.547215	-0.131468
H	5.035324	1.965962	0.586795

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.326660
O1	C24	1.420386
O2	C9	1.214838
O3	C12	1.199453
N4	C9	1.365747
N4	C5	1.459876
N4	C6	1.423969
C5	C12	1.524872
C5	H25	1.094137
C5	C11	1.525596
C6	C8	1.397917
C6	C7	1.399972
C7	C13	1.389237
C7	C16	1.499269
C8	C17	1.499871
C8	C14	1.392406
C9	C10	1.518852
C10	H26	1.090860
C10	C15	1.508138
C10	H27	1.089261
C11	H30	1.090031
C11	H28	1.089209
C11	H29	1.088357
C13	H31	1.082812
C13	C18	1.384683
C14	H32	1.083088
C14	C18	1.383461
C15	C19	1.393105
C15	C20	1.389819
C16	H35	1.088601
C16	H33	1.089735
C16	H34	1.092480
C17	H37	1.089389
C17	H36	1.093224
C17	H38	1.087316
C18	H39	1.082279
C19	H40	1.083242
C19	C21	1.386151
C20	C22	1.387151
C20	H41	1.083463
C21	H42	1.082220
C21	C23	1.388022
C22	H43	1.082269
C22	C23	1.386406
C23	H44	1.082145
C24	H45	1.086661
C24	H47	1.089818
C24	H46	1.090517

Total SCF energy

	Value	Units
Total Energy	-1056.52718355	Eh
Nuclear Repulsion	2180.86934260	Eh
Electronic Energy	-3237.39652615	Eh
One Electron Energy	-5770.88486622	Eh
Two Electron Energy	2533.48834007	Eh
Potential Energy	-2108.44929140	Eh
Kinetic Energy	1051.92210785	Eh
Virial Ratio	2.00437777
Dispersion correction	-0.030082967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09851	-0.61894	-0.52043
y	-5.07464	4.33508	-0.73956
z	-3.99331	3.24684	-0.74647
μ [Debye]			2.98054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.52718355	Eh
Final Single Point Energy	-1056.55726651
Nuclear Repulsion	2180.8693426	Eh
Dispersion correction	-0.030082967	Eh

Report data

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