ethirimol_CONF28_octanol

Title:	ethirimol_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380629
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_CONF28_octanol
O	0.571562	2.167572	0.610686
N	-1.288713	0.970134	0.165377
N	-1.326476	-1.354948	0.066959
N	-3.239147	-0.165166	-0.342076
C	2.196803	-0.210124	0.882134
C	3.056755	-0.066913	-0.375249
C	0.726456	-0.204855	0.587262
C	4.550585	-0.095775	-0.080724
C	-0.010455	-1.346114	0.370292
C	0.066865	1.057341	0.469386
C	-1.938200	-0.199263	-0.031053
C	5.401283	0.023564	-1.336197
C	0.623737	-2.700303	0.465249
C	-4.069033	1.022722	-0.383943
C	-5.468006	0.666793	-0.842449
H	2.434600	0.604811	1.570295
H	2.473321	-1.130309	1.401945
H	2.810103	-0.871263	-1.076348
H	2.800182	0.868867	-0.881188
H	4.800605	0.715096	0.610326
H	4.799145	-1.026233	0.439597
H	-1.778855	1.851028	0.073671
H	5.203546	0.958570	-1.864194
H	5.198966	-0.794180	-2.030950
H	6.466791	-0.001621	-1.102591
H	0.973930	-2.901957	1.479370
H	1.489594	-2.786731	-0.192402
H	-0.088508	-3.476030	0.194485
H	-3.682936	-1.066553	-0.423616
H	-4.115381	1.496209	0.602213
H	-3.640894	1.753695	-1.075973
H	-5.461190	0.241066	-1.846040
H	-5.939639	-0.047956	-0.166704
H	-6.087552	1.562223	-0.862186

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	1.227720
N2	C10	1.391984
N2	H22	1.012237
N2	C11	1.352001
N3	C11	1.311267
N3	C9	1.350556
N4	C11	1.338044
N4	H29	1.008016
N4	C14	1.449669
C5	C7	1.499632
C5	H17	1.092431
C5	C6	1.530045
C5	H16	1.092809
C6	C8	1.522861
C6	H19	1.094298
C6	H18	1.095151
C7	C9	1.375713
C7	C10	1.429018
C8	H20	1.094336
C8	C12	1.521230
C8	H21	1.094654
C9	C13	1.498347
C12	H25	1.091106
C12	H23	1.091841
C12	H24	1.091934
C13	H27	1.090726
C13	H26	1.091669
C13	H28	1.087363
C14	C15	1.514608
C14	H31	1.093860
C14	H30	1.094916
C15	H34	1.089046
C15	H32	1.090177
C15	H33	1.090841

Solvation input


CPCM Dielectric	-0.02958386Eh
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	-670.23125209	Eh
Nuclear Repulsion	1005.99745962	Eh
Electronic Energy	-1676.22871170	Eh
One Electron Energy	-2904.71931951	Eh
Two Electron Energy	1228.49060780	Eh
Potential Energy	-1337.39404183	Eh
Kinetic Energy	667.16278974	Eh
Virial Ratio	2.00459927
Dispersion correction	-0.012476727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.30460	-10.82243	-2.51784
y	-3.62110	2.88785	-0.73325
z	-4.80086	4.29313	-0.50773
μ [Debye]			6.78948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.23125209	Eh
Final Single Point Energy	-670.24372881
CPCM Dielectric	-0.02958386	Eh
Nuclear Repulsion	1005.99745962	Eh
Dispersion correction	-0.012476727	Eh

Report data

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