ethirimol_CONF24_water

Title:	ethirimol_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380616
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_water
O	0.406470	2.180770	-0.688770
N	-1.385584	0.963400	-0.056305
N	-1.292978	-1.314597	0.405442
N	-3.270659	-0.186933	0.659442
C	2.171367	-0.107542	-0.554186
C	2.987247	0.269791	0.684838
C	0.697900	-0.142283	-0.279466
C	4.490935	0.336315	0.438950
C	0.025345	-1.276759	0.111841
C	-0.037215	1.077171	-0.365793
C	-1.970530	-0.195255	0.320482
C	5.125380	-1.014913	0.142206
C	0.740110	-2.586889	0.231552
C	-4.219776	0.848782	0.293534
C	-4.587243	0.857132	-1.180084
H	2.499438	-1.075279	-0.938454
H	2.381552	0.614419	-1.347556
H	2.638165	1.239749	1.049130
H	2.783479	-0.447993	1.486977
H	4.693386	1.027562	-0.385243
H	4.972259	0.768826	1.320073
H	-1.927378	1.817119	-0.108248
H	4.933882	-1.724087	0.950352
H	6.207249	-0.927986	0.032879
H	4.744588	-1.457887	-0.779243
H	1.112170	-2.922727	-0.738171
H	0.074910	-3.353958	0.620457
H	1.603198	-2.514810	0.894900
H	-3.653446	-1.109945	0.797528
H	-5.109214	0.678557	0.896562
H	-3.841082	1.823836	0.605582
H	-5.322274	1.637976	-1.376023
H	-3.724581	1.048135	-1.819154
H	-5.023521	-0.096432	-1.478018

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	1.232518
N2	C10	1.388101
N2	H22	1.012460
N2	C11	1.351522
N3	C9	1.351151
N3	C11	1.311191
N4	C14	1.451695
N4	H29	1.008734
N4	C11	1.343614
C5	C7	1.499261
C5	H17	1.093088
C5	C6	1.530758
C5	H16	1.091699
C6	H19	1.095519
C6	C8	1.525111
C6	H18	1.093337
C7	C9	1.375677
C7	C10	1.426504
C8	H21	1.093214
C8	H20	1.094579
C8	C12	1.521971
C9	C13	1.497218
C12	H23	1.092108
C12	H25	1.091007
C12	H24	1.090848
C13	H28	1.090939
C13	H26	1.091594
C13	H27	1.087259
C14	H31	1.091565
C14	C15	1.518767
C14	H30	1.087989
C15	H33	1.090449
C15	H32	1.090128
C15	H34	1.090132

Solvation input


CPCM Dielectric	-0.03643367Eh
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	-670.22301240	Eh
Nuclear Repulsion	1021.07018345	Eh
Electronic Energy	-1691.29319584	Eh
One Electron Energy	-2934.87435912	Eh
Two Electron Energy	1243.58116328	Eh
Potential Energy	-1337.39401747	Eh
Kinetic Energy	667.17100507	Eh
Virial Ratio	2.00457455
Dispersion correction	-0.013523074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.52847	-12.00195	-2.47348
y	-4.56155	3.61930	-0.94225
z	-0.37878	0.84181	0.46303
μ [Debye]			6.82998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.2230124	Eh
Final Single Point Energy	-670.23653547
CPCM Dielectric	-0.03643367	Eh
Nuclear Repulsion	1021.07018345	Eh
Dispersion correction	-0.013523074	Eh

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