ethirimol_CONF33_water

Title:	ethirimol_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380613
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_CONF33_water
O	0.551728	2.241197	-0.653091
N	-1.294672	0.995855	-0.286075
N	-1.246583	-1.309872	0.049961
N	-3.238017	-0.182256	0.136940
C	2.293922	-0.067374	-0.491086
C	2.988788	0.241791	0.837304
C	0.800395	-0.104971	-0.363270
C	4.510691	0.287219	0.744430
C	0.092067	-1.258867	-0.110221
C	0.078479	1.120690	-0.450448
C	-1.912775	-0.180890	-0.037733
C	5.150784	-1.059564	0.438856
C	0.797046	-2.575110	-0.000024
C	-4.114812	0.954949	-0.071819
C	-5.547668	0.568635	0.225632
H	2.653323	-1.018949	-0.886502
H	2.583010	0.688356	-1.225678
H	2.622035	1.203113	1.206966
H	2.694505	-0.504290	1.583206
H	4.806525	1.016342	-0.016164
H	4.907765	0.660942	1.691953
H	-1.833335	1.851481	-0.343073
H	4.870920	-1.806059	1.185092
H	6.239209	-0.987540	0.440917
H	4.857045	-1.445545	-0.538083
H	0.102810	-3.363925	0.277328
H	1.592633	-2.542051	0.745287
H	1.262045	-2.851188	-0.948120
H	-3.656969	-1.093373	0.238818
H	-3.819209	1.778414	0.583314
H	-4.038032	1.314718	-1.102303
H	-5.884253	-0.238785	-0.425529
H	-5.667773	0.249830	1.260848
H	-6.200763	1.423729	0.059709

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	1.233112
N2	C10	1.388577
N2	H22	1.012671
N2	C11	1.352203
N3	C9	1.349164
N3	C11	1.313812
N4	H29	1.007985
N4	C11	1.336704
N4	C14	1.451063
C5	C7	1.499458
C5	H17	1.092852
C5	C6	1.530700
C5	H16	1.091338
C6	C8	1.525411
C6	H18	1.093297
C6	H19	1.095267
C7	C9	1.377403
C7	C10	1.425134
C8	H21	1.093223
C8	H20	1.094368
C8	C12	1.522143
C9	C13	1.497209
C12	H24	1.090807
C12	H25	1.090722
C12	H23	1.091992
C13	H28	1.091480
C13	H27	1.090660
C13	H26	1.086792
C14	C15	1.513536
C14	H30	1.093012
C14	H31	1.094178
C15	H34	1.088692
C15	H33	1.089832
C15	H32	1.090517

Solvation input


CPCM Dielectric	-0.03646811Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-670.22382167	Eh
Nuclear Repulsion	1012.04531238	Eh
Electronic Energy	-1682.26913405	Eh
One Electron Energy	-2916.82082885	Eh
Two Electron Energy	1234.55169480	Eh
Potential Energy	-1337.39208190	Eh
Kinetic Energy	667.16826024	Eh
Virial Ratio	2.00457990
Dispersion correction	-0.012955161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.76104	-10.39585	-2.63481
y	-5.13832	4.22208	-0.91624
z	3.48833	-3.15263	0.33569
μ [Debye]			7.14170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22382167	Eh
Final Single Point Energy	-670.23677683
CPCM Dielectric	-0.03646811	Eh
Nuclear Repulsion	1012.04531238	Eh
Dispersion correction	-0.012955161	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License