ethirimol_CONF18_gas

Title:	ethirimol_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380653
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_CONF18_gas
O	0.671865	1.940347	-1.174362
N	-1.191845	0.823540	-0.577246
N	-1.249048	-1.460854	-0.175963
N	-3.172977	-0.245734	0.023613
C	2.296984	-0.460587	-1.132103
C	3.185052	-0.538055	0.112784
C	0.825878	-0.416556	-0.831139
C	3.015228	0.632973	1.071449
C	0.076124	-1.506618	-0.479219
C	0.173424	0.868632	-0.891630
C	-1.844885	-0.310005	-0.235977
C	3.961054	0.550784	2.260991
C	0.657077	-2.882040	-0.365091
C	-3.918369	0.954822	0.318887
C	-3.608462	1.575817	1.675813
H	2.522931	-1.309063	-1.783332
H	2.562336	0.431329	-1.701810
H	2.988785	-1.473249	0.648551
H	4.230271	-0.591362	-0.209557
H	3.171366	1.570877	0.532797
H	1.983237	0.663465	1.431144
H	-1.669530	1.710553	-0.638598
H	3.822417	1.390738	2.942223
H	5.004530	0.556936	1.940874
H	3.801036	-0.365522	2.832506
H	1.615187	-2.985415	-0.866787
H	-0.038175	-3.612078	-0.776387
H	0.802203	-3.138276	0.686064
H	-3.542460	-1.123827	0.347892
H	-3.773403	1.686691	-0.481332
H	-4.974423	0.691085	0.264157
H	-2.561172	1.865816	1.761789
H	-4.214248	2.468002	1.835099
H	-3.824478	0.875464	2.482283

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	1.215300
N2	H22	1.009326
N2	C10	1.401724
N2	C11	1.351980
N3	C9	1.360198
N3	C11	1.297335
N4	H29	1.006341
N4	C11	1.354749
N4	C14	1.443652
C5	H16	1.093189
C5	C7	1.502222
C5	C6	1.531147
C5	H17	1.091097
C6	H19	1.095093
C6	H18	1.095516
C6	C8	1.522887
C7	C9	1.369019
C7	C10	1.442589
C8	H21	1.093305
C8	H20	1.092790
C8	C12	1.521957
C9	C13	1.497437
C12	H25	1.091720
C12	H24	1.091492
C12	H23	1.090330
C13	H27	1.088804
C13	H26	1.086444
C13	H28	1.091625
C14	C15	1.524115
C14	H30	1.094074
C14	H31	1.089864
C15	H34	1.089748
C15	H32	1.090095
C15	H33	1.090111

Total SCF energy

	Value	Units
Total Energy	-670.20153600	Eh
Nuclear Repulsion	1036.61589857	Eh
Electronic Energy	-1706.81743457	Eh
One Electron Energy	-2965.70139725	Eh
Two Electron Energy	1258.88396268	Eh
Potential Energy	-1337.40108283	Eh
Kinetic Energy	667.19954683	Eh
Virial Ratio	2.00449939
Dispersion correction	-0.013910836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.57003	-9.28566	-1.71562
y	-0.58689	0.26976	-0.31713
z	10.49642	-9.83788	0.65854
μ [Debye]			4.74004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.201536	Eh
Final Single Point Energy	-670.21544684
Nuclear Repulsion	1036.61589857	Eh
Dispersion correction	-0.013910836	Eh

Report data

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