ethirimol_CONF7_water

Title:	ethirimol_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380609
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_CONF7_water
O	1.000076	2.319060	1.039730
N	-0.916861	1.498830	0.180337
N	-1.325505	-0.771416	-0.116931
N	-2.896030	0.798343	-0.754008
C	2.179094	-0.287910	1.286280
C	3.281276	0.042360	0.274019
C	0.790173	-0.034672	0.775196
C	3.258831	-0.822906	-0.977982
C	-0.085116	-1.014294	0.371102
C	0.356831	1.326140	0.694809
C	-1.710236	0.474331	-0.217116
C	4.338095	-0.429362	-1.975438
C	0.281255	-2.465296	0.449205
C	-3.946237	-0.169835	-0.997832
C	-4.783662	-0.473645	0.232113
H	2.344764	0.311112	2.185658
H	2.284253	-1.328079	1.600189
H	3.209530	1.095982	-0.010245
H	4.250503	-0.071173	0.769601
H	3.387092	-1.872688	-0.696415
H	2.279033	-0.752247	-1.459374
H	-1.251798	2.452131	0.110204
H	4.314189	-1.061751	-2.863905
H	5.334897	-0.514934	-1.538409
H	4.212899	0.604018	-2.304819
H	-0.537996	-3.086208	0.094951
H	0.514325	-2.764017	1.472330
H	1.161425	-2.689297	-0.154427
H	-3.188557	1.760900	-0.686570
H	-4.577205	0.236161	-1.787129
H	-3.497698	-1.079153	-1.390844
H	-5.262998	0.428766	0.614169
H	-5.569232	-1.188384	-0.014901
H	-4.178448	-0.901919	1.031526

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	1.232325
N2	H22	1.012859
N2	C10	1.384484
N2	C11	1.355364
N3	C9	1.354891
N3	C11	1.307647
N4	C14	1.449053
N4	C11	1.341396
N4	H29	1.008284
C5	H16	1.093231
C5	C7	1.501479
C5	C6	1.532500
C5	H17	1.091581
C6	H19	1.094483
C6	H18	1.093651
C6	C8	1.522069
C7	C10	1.430404
C7	C9	1.374439
C8	H20	1.094428
C8	C12	1.521383
C8	H21	1.093954
C9	C13	1.498578
C12	H24	1.091756
C12	H23	1.090807
C12	H25	1.091806
C13	H27	1.091027
C13	H26	1.087290
C13	H28	1.090526
C14	H30	1.089010
C14	C15	1.518666
C14	H31	1.087430
C15	H34	1.090304
C15	H33	1.090407
C15	H32	1.090906

Solvation input


CPCM Dielectric	-0.03755297Eh
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	-670.22287458	Eh
Nuclear Repulsion	1031.75867518	Eh
Electronic Energy	-1701.98154976	Eh
One Electron Energy	-2956.47006381	Eh
Two Electron Energy	1254.48851405	Eh
Potential Energy	-1337.39605298	Eh
Kinetic Energy	667.17317839	Eh
Virial Ratio	2.00457107
Dispersion correction	-0.013700872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.15970	-7.67706	-2.51737
y	-9.87600	9.37217	-0.50383
z	-4.77968	3.90060	-0.87908
μ [Debye]			6.89749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22287458	Eh
Final Single Point Energy	-670.23657546
CPCM Dielectric	-0.03755297	Eh
Nuclear Repulsion	1031.75867518	Eh
Dispersion correction	-0.013700872	Eh

Report data

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