ethirimol_CONF11_gas

Title:	ethirimol_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380657
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_CONF11_gas
O	0.937458	2.399195	-0.756567
N	-1.105028	1.586953	-0.238138
N	-1.512340	-0.647487	0.244871
N	-3.233923	0.878040	0.331123
C	2.182209	-0.195290	-0.512944
C	3.002910	0.099824	0.745466
C	0.720554	0.068650	-0.315426
C	4.502381	-0.117332	0.569711
C	-0.187021	-0.886499	0.047683
C	0.267080	1.427961	-0.466841
C	-1.933923	0.570437	0.104053
C	4.894811	-1.567134	0.317037
C	0.219790	-2.317069	0.244724
C	-4.223174	-0.153422	0.569561
C	-4.668888	-0.883880	-0.687524
H	2.333946	-1.229527	-0.827955
H	2.553491	0.430086	-1.328642
H	2.822190	1.136348	1.038301
H	2.637993	-0.520635	1.571436
H	4.863500	0.509993	-0.250789
H	5.015571	0.238883	1.466789
H	-1.441207	2.537597	-0.297144
H	4.480339	-1.948425	-0.616896
H	4.543412	-2.216210	1.121720
H	5.977670	-1.679403	0.256398
H	-0.599364	-2.881512	0.682775
H	1.091198	-2.404834	0.893635
H	0.481385	-2.784063	-0.706871
H	-3.573819	1.755161	-0.023820
H	-3.802878	-0.859487	1.283391
H	-5.073516	0.325520	1.057184
H	-5.417625	-1.637976	-0.443084
H	-5.112469	-0.201109	-1.413400
H	-3.825517	-1.387115	-1.156911

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	1.215172
N2	C11	1.355532
N2	C10	1.400094
N2	H22	1.010060
N3	C9	1.361059
N3	C11	1.296496
N4	C11	1.355057
N4	C14	1.448925
N4	H29	1.005413
C5	H16	1.091743
C5	H17	1.092844
C5	C7	1.498370
C5	C6	1.531091
C6	C8	1.525274
C6	H18	1.092151
C6	H19	1.095610
C7	C10	1.440934
C7	C9	1.366693
C8	H20	1.094150
C8	H21	1.093161
C8	C12	1.523080
C9	C13	1.500284
C12	H24	1.091923
C12	H23	1.090596
C12	H25	1.090351
C13	H28	1.091810
C13	H26	1.086967
C13	H27	1.090018
C14	H31	1.090983
C14	H30	1.088453
C14	C15	1.520688
C15	H33	1.090796
C15	H34	1.088506
C15	H32	1.090421

Total SCF energy

	Value	Units
Total Energy	-670.20230158	Eh
Nuclear Repulsion	1020.67614011	Eh
Electronic Energy	-1690.87844170	Eh
One Electron Energy	-2933.97928229	Eh
Two Electron Energy	1243.10084059	Eh
Potential Energy	-1337.40766966	Eh
Kinetic Energy	667.20536808	Eh
Virial Ratio	2.00449177
Dispersion correction	-0.013397836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.57808	-9.26280	-1.68472
y	-12.27189	11.96941	-0.30248
z	1.95411	-1.73716	0.21695
μ [Debye]			4.38550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20230158	Eh
Final Single Point Energy	-670.21569942
Nuclear Repulsion	1020.67614011	Eh
Dispersion correction	-0.013397836	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License