ethirimol_CONF4_gas

Title:	ethirimol_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380645
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_CONF4_gas
O	0.948024	2.400631	0.221543
N	-1.075763	1.521153	-0.258379
N	-1.565961	-0.741369	-0.080024
N	-3.174931	0.727303	-0.824684
C	2.053751	-0.170467	0.923379
C	3.024864	-0.286934	-0.252547
C	0.638038	0.054105	0.486903
C	4.466012	-0.505460	0.187850
C	-0.283968	-0.942294	0.330717
C	0.253626	1.405177	0.164949
C	-1.925544	0.470791	-0.367042
C	5.431348	-0.604499	-0.984267
C	0.053670	-2.374228	0.625169
C	-4.196713	-0.299707	-0.848384
C	-4.817928	-0.582631	0.510686
H	2.368119	0.660731	1.559163
H	2.122197	-1.068908	1.541747
H	2.712267	-1.109704	-0.904822
H	2.960939	0.622673	-0.855456
H	4.770011	0.315056	0.844466
H	4.529570	-1.415462	0.793098
H	-1.358560	2.451617	-0.530869
H	5.171423	-1.435210	-1.642694
H	6.457267	-0.759276	-0.649111
H	5.415273	0.305921	-1.585368
H	0.970134	-2.684550	0.123050
H	-0.756795	-3.022851	0.302582
H	0.206004	-2.529648	1.695192
H	-3.494820	1.680088	-0.794855
H	-4.958458	0.022789	-1.560012
H	-3.747796	-1.205835	-1.251059
H	-5.292443	0.306536	0.928955
H	-5.582385	-1.355514	0.426078
H	-4.061618	-0.932708	1.211751

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	1.215039
N2	C10	1.399976
N2	H22	1.009945
N2	C11	1.355432
N3	C9	1.361097
N3	C11	1.296538
N4	H29	1.005494
N4	C14	1.448913
N4	C11	1.355065
C5	C6	1.529519
C5	C7	1.498395
C5	H16	1.092675
C5	H17	1.092822
C6	H19	1.093147
C6	H18	1.095504
C6	C8	1.522698
C7	C10	1.441118
C7	C9	1.366492
C8	H21	1.094746
C8	C12	1.521690
C8	H20	1.093987
C9	C13	1.500379
C12	H24	1.090319
C12	H23	1.091406
C12	H25	1.091075
C13	H28	1.091930
C13	H27	1.087027
C13	H26	1.090105
C14	C15	1.520863
C14	H30	1.091180
C14	H31	1.088458
C15	H32	1.091206
C15	H33	1.090367
C15	H34	1.089060

Total SCF energy

	Value	Units
Total Energy	-670.20340982	Eh
Nuclear Repulsion	1014.67395428	Eh
Electronic Energy	-1684.87736410	Eh
One Electron Energy	-2921.98135958	Eh
Two Electron Energy	1237.10399548	Eh
Potential Energy	-1337.40850731	Eh
Kinetic Energy	667.20509749	Eh
Virial Ratio	2.00449384
Dispersion correction	-0.012940979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.00982	-9.70620	-1.69639
y	-10.60839	10.27933	-0.32906
z	-0.00894	-0.26570	-0.27464
μ [Debye]			4.44737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20340982	Eh
Final Single Point Energy	-670.2163508
Nuclear Repulsion	1014.67395428	Eh
Dispersion correction	-0.012940979	Eh

Report data

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