ethirimol_CONF24_gas

Title:	ethirimol_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380649
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_CONF24_gas
O	0.416872	2.173811	-0.653369
N	-1.386421	0.954291	-0.054323
N	-1.301826	-1.321030	0.403437
N	-3.286390	-0.211488	0.625888
C	2.174678	-0.123582	-0.542031
C	2.996625	0.286243	0.682593
C	0.703376	-0.158124	-0.259688
C	4.499205	0.348290	0.425753
C	0.026904	-1.284226	0.124844
C	-0.021333	1.080515	-0.353752
C	-1.968325	-0.209195	0.312328
C	5.132189	-1.003719	0.122526
C	0.727250	-2.604327	0.259575
C	-4.237601	0.819793	0.285495
C	-4.584604	0.897301	-1.196555
H	2.504017	-1.097968	-0.908007
H	2.369779	0.587127	-1.348865
H	2.648003	1.265509	1.017862
H	2.796971	-0.408570	1.505963
H	4.696828	1.040900	-0.397914
H	4.987288	0.780082	1.303427
H	-1.910882	1.815783	-0.096653
H	4.937012	-1.717700	0.925262
H	6.213984	-0.919847	0.015362
H	4.751232	-1.438424	-0.802230
H	1.052469	-2.977008	-0.713716
H	0.057708	-3.340319	0.697015
H	1.616989	-2.525994	0.884675
H	-3.636739	-1.138894	0.799363
H	-5.137408	0.623407	0.868228
H	-3.878190	1.787603	0.647389
H	-5.314234	1.686844	-1.377346
H	-3.708055	1.107983	-1.809395
H	-5.013816	-0.041774	-1.545107

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	1.215356
N2	C10	1.403230
N2	H22	1.009465
N2	C11	1.351571
N3	C9	1.358121
N3	C11	1.299499
N4	C14	1.443679
N4	H29	1.006439
N4	C11	1.354851
C5	C7	1.498546
C5	H17	1.092773
C5	C6	1.530770
C5	H16	1.091710
C6	H19	1.095703
C6	C8	1.525635
C6	H18	1.092202
C7	C9	1.368790
C7	C10	1.438151
C8	H21	1.093152
C8	H20	1.094162
C8	C12	1.523333
C9	C13	1.500434
C12	H23	1.091901
C12	H25	1.090537
C12	H24	1.090321
C13	H28	1.090193
C13	H26	1.091766
C13	H27	1.086888
C14	H31	1.093983
C14	C15	1.524103
C14	H30	1.089861
C15	H33	1.090091
C15	H32	1.090148
C15	H34	1.089758

Total SCF energy

	Value	Units
Total Energy	-670.20145242	Eh
Nuclear Repulsion	1020.09603483	Eh
Electronic Energy	-1690.29748726	Eh
One Electron Energy	-2932.64134627	Eh
Two Electron Energy	1242.34385902	Eh
Potential Energy	-1337.39899666	Eh
Kinetic Energy	667.19754423	Eh
Virial Ratio	2.00450228
Dispersion correction	-0.013504555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.51083	-11.27182	-1.76098
y	-4.43321	3.94139	-0.49182
z	-0.42048	0.65288	0.23240
μ [Debye]			4.68475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20145242	Eh
Final Single Point Energy	-670.21495698
Nuclear Repulsion	1020.09603483	Eh
Dispersion correction	-0.013504555	Eh

Report data

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