ethirimol_CONF1_gas

Title:	ethirimol_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380658
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_CONF1_gas
O	1.266077	2.094069	-0.777088
N	-0.782910	1.454749	-0.098540
N	-1.438147	-0.758880	0.119906
N	-2.910689	0.928971	0.646874
C	2.200366	-0.654153	-0.993773
C	3.070002	-1.140119	0.171500
C	0.811981	-0.243619	-0.590162
C	3.334145	-0.105347	1.260997
C	-0.186232	-1.124120	-0.272937
C	0.520505	1.169167	-0.518778
C	-1.700512	0.506267	0.209547
C	4.204185	1.060320	0.810698
C	0.001773	-2.608860	-0.320539
C	-3.999193	0.000347	0.874083
C	-4.688312	-0.465476	-0.399148
H	2.149918	-1.448291	-1.743810
H	2.685001	0.186185	-1.491589
H	2.601478	-2.018694	0.624339
H	4.027822	-1.486249	-0.230980
H	2.383184	0.271411	1.648533
H	3.817759	-0.610260	2.101880
H	-0.994094	2.437827	-0.004585
H	4.426240	1.726618	1.644900
H	3.714878	1.656437	0.042591
H	5.157421	0.706889	0.412305
H	0.158872	-2.999008	0.686646
H	0.848505	-2.913534	-0.930255
H	-0.899804	-3.081159	-0.706960
H	-3.161921	1.887156	0.475231
H	-3.600030	-0.853816	1.417721
H	-4.710313	0.496603	1.535965
H	-5.107958	0.372164	-0.957677
H	-3.986793	-0.993428	-1.042714
H	-5.505548	-1.146769	-0.160928

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	1.215749
N2	C10	1.398945
N2	H22	1.009885
N2	C11	1.355186
N3	C9	1.361990
N3	C11	1.295171
N4	H29	1.005334
N4	C14	1.448726
N4	C11	1.354423
C5	H16	1.093506
C5	C7	1.503015
C5	C6	1.533066
C5	H17	1.090348
C6	C8	1.525624
C6	H19	1.095087
C6	H18	1.093834
C7	C10	1.444305
C7	C9	1.368336
C8	C12	1.522668
C8	H20	1.093827
C8	H21	1.093574
C9	C13	1.497353
C12	H25	1.091920
C12	H23	1.090484
C12	H24	1.088469
C13	H28	1.088682
C13	H26	1.091475
C13	H27	1.086984
C14	C15	1.520853
C14	H31	1.090894
C14	H30	1.088333
C15	H32	1.090733
C15	H34	1.090314
C15	H33	1.088595

Total SCF energy

	Value	Units
Total Energy	-670.20180222	Eh
Nuclear Repulsion	1041.35717922	Eh
Electronic Energy	-1711.55898144	Eh
One Electron Energy	-2975.40873529	Eh
Two Electron Energy	1263.84975386	Eh
Potential Energy	-1337.40602133	Eh
Kinetic Energy	667.20421912	Eh
Virial Ratio	2.00449275
Dispersion correction	-0.014281468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.15055	-5.92372	-1.77318
y	-7.72083	7.56208	-0.15875
z	2.84686	-2.45365	0.39321
μ [Debye]			4.63415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20180222	Eh
Final Single Point Energy	-670.21608368
Nuclear Repulsion	1041.35717922	Eh
Dispersion correction	-0.014281468	Eh

Report data

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