ethirimol_CONF6_gas

Title:	ethirimol_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380643
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
ethirimol_CONF6_gas
O	1.205836	2.048666	-1.319387
N	-0.872006	1.401209	-0.734354
N	-1.437137	-0.785404	-0.203234
N	-3.045996	0.858415	-0.154089
C	2.267489	-0.635510	-1.067202
C	3.078681	-0.823183	0.217930
C	0.833050	-0.257369	-0.831460
C	3.147286	0.418829	1.096561
C	-0.144546	-1.135908	-0.455076
C	0.476596	1.133537	-0.992764
C	-1.767365	0.458043	-0.350878
C	4.010916	0.207768	2.331935
C	0.115082	-2.596276	-0.250943
C	-4.048679	-0.042062	0.377064
C	-3.946441	-0.263844	1.878120
H	2.321915	-1.552628	-1.659387
H	2.737828	0.140217	-1.673304
H	2.660975	-1.652476	0.799031
H	4.094536	-1.128611	-0.053832
H	3.530346	1.258758	0.511750
H	2.138304	0.704886	1.405537
H	-1.152029	2.360618	-0.879160
H	5.038704	-0.040636	2.061319
H	3.629899	-0.608950	2.948046
H	4.043745	1.101364	2.955782
H	0.147493	-2.823932	0.816584
H	1.050297	-2.931737	-0.691690
H	-0.703191	-3.178286	-0.673686
H	-3.219346	1.843053	-0.050833
H	-5.022725	0.374284	0.116168
H	-3.957087	-0.990983	-0.148432
H	-4.738457	-0.931703	2.218177
H	-2.990472	-0.717986	2.133515
H	-4.043352	0.672358	2.429635

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	C10	1.214881
N2	C10	1.398982
N2	H22	1.009875
N2	C11	1.355833
N3	C9	1.362743
N3	C11	1.294994
N4	H29	1.005099
N4	C11	1.354223
N4	C14	1.448570
C5	H16	1.093047
C5	C7	1.502059
C5	C6	1.531280
C5	H17	1.091023
C6	H19	1.095035
C6	H18	1.095392
C6	C8	1.522922
C7	C10	1.444887
C7	C9	1.367183
C8	C12	1.522022
C8	H21	1.093316
C8	H20	1.092804
C9	C13	1.497248
C12	H23	1.091460
C12	H25	1.090310
C12	H24	1.091694
C13	H28	1.089504
C13	H26	1.092013
C13	H27	1.086931
C14	C15	1.520792
C14	H30	1.090952
C14	H31	1.088571
C15	H34	1.090887
C15	H33	1.088737
C15	H32	1.090396

Total SCF energy

	Value	Units
Total Energy	-670.20234786	Eh
Nuclear Repulsion	1035.88644987	Eh
Electronic Energy	-1706.08879774	Eh
One Electron Energy	-2964.42496131	Eh
Two Electron Energy	1258.33616358	Eh
Potential Energy	-1337.40689365	Eh
Kinetic Energy	667.20454579	Eh
Virial Ratio	2.00449308
Dispersion correction	-0.013783954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.36479	-7.03331	-1.66852
y	-7.80094	7.69399	-0.10695
z	11.78619	-11.24121	0.54498
μ [Debye]			4.46982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20234786	Eh
Final Single Point Energy	-670.21613182
Nuclear Repulsion	1035.88644987	Eh
Dispersion correction	-0.013783954	Eh

Report data

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