ethirimol_CONF5_octanol

Title:	ethirimol_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380624
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_CONF5_octanol
O	0.951131	2.434802	0.340969
N	-1.118502	1.550332	0.178913
N	-1.563890	-0.722880	0.387255
N	-3.272205	0.763874	-0.030173
C	2.159924	-0.139116	0.839215
C	2.926906	-0.318091	-0.473143
C	0.692034	0.089288	0.633680
C	4.415769	-0.557583	-0.261055
C	-0.243539	-0.915471	0.618425
C	0.249311	1.428596	0.383575
C	-1.975432	0.500137	0.178576
C	5.172015	-0.767231	-1.564092
C	0.148008	-2.340039	0.869817
C	-4.281975	-0.261078	-0.191184
C	-4.397132	-0.774840	-1.616897
H	2.586519	0.706307	1.385544
H	2.323312	-1.014817	1.472139
H	2.498957	-1.156327	-1.033637
H	2.784254	0.569774	-1.096805
H	4.846024	0.291003	0.280049
H	4.553967	-1.430398	0.385137
H	-1.464477	2.486419	0.006088
H	4.786174	-1.629193	-2.112445
H	6.234840	-0.940795	-1.387981
H	5.086906	0.102240	-2.219239
H	0.515685	-2.474027	1.889342
H	0.943877	-2.667429	0.199548
H	-0.705870	-3.000163	0.732672
H	-3.536078	1.707259	-0.264543
H	-4.061294	-1.080092	0.491171
H	-5.229765	0.171688	0.128259
H	-4.628020	0.034360	-2.311737
H	-3.472405	-1.251879	-1.943200
H	-5.197653	-1.512440	-1.688733

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	1.227525
N2	C10	1.388387
N2	C11	1.355448
N2	H22	1.012831
N3	C9	1.354200
N3	C11	1.307167
N4	C14	1.447787
N4	H29	1.007241
N4	C11	1.339684
C5	C6	1.530548
C5	H16	1.093251
C5	C7	1.499705
C5	H17	1.092767
C6	H19	1.094353
C6	C8	1.522843
C6	H18	1.095415
C7	C10	1.432586
C7	C9	1.372979
C8	H21	1.094746
C8	C12	1.521107
C8	H20	1.094537
C9	C13	1.498633
C12	H24	1.091209
C12	H23	1.092036
C12	H25	1.091989
C13	H26	1.092049
C13	H28	1.087971
C13	H27	1.090803
C14	H31	1.089787
C14	H30	1.088619
C14	C15	1.519826
C15	H33	1.090486
C15	H34	1.090893
C15	H32	1.091291

Solvation input


CPCM Dielectric	-0.03099135Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-670.23123483	Eh
Nuclear Repulsion	1013.66930516	Eh
Electronic Energy	-1683.90053999	Eh
One Electron Energy	-2920.30724555	Eh
Two Electron Energy	1236.40670556	Eh
Potential Energy	-1337.39661180	Eh
Kinetic Energy	667.16537697	Eh
Virial Ratio	2.00459535
Dispersion correction	-0.012853231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.36718	-10.86162	-2.49445
y	-11.32618	10.82101	-0.50516
z	-6.54099	6.13244	-0.40855
μ [Debye]			6.55191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.23123483	Eh
Final Single Point Energy	-670.24408806
CPCM Dielectric	-0.03099135	Eh
Nuclear Repulsion	1013.66930516	Eh
Dispersion correction	-0.012853231	Eh

Report data

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