ethirimol_CONF3_octanol

Title:	ethirimol_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380628
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_CONF3_octanol
O	1.126511	2.078650	1.181779
N	-0.844667	1.422685	0.312366
N	-1.372170	-0.788760	-0.166103
N	-2.888809	0.890224	-0.602700
C	2.172774	-0.624092	1.200788
C	3.177616	-0.832193	0.063473
C	0.793240	-0.239799	0.746359
C	3.372516	0.380435	-0.837379
C	-0.135335	-1.132866	0.269752
C	0.431886	1.149064	0.782271
C	-1.697939	0.475515	-0.147559
C	4.415056	0.137443	-1.918645
C	0.159454	-2.597088	0.167921
C	-3.951879	-0.010491	-0.997157
C	-4.830552	-0.449698	0.161863
H	2.553592	0.148426	1.871726
H	2.130783	-1.538319	1.798454
H	4.140499	-1.111515	0.504032
H	2.869388	-1.686408	-0.548672
H	2.421404	0.645771	-1.307846
H	3.664439	1.243785	-0.233072
H	-1.126596	2.395239	0.324184
H	5.396497	-0.071225	-1.487509
H	4.523414	1.003723	-2.573368
H	4.146352	-0.714737	-2.547006
H	-0.764822	-3.171932	0.192055
H	0.810424	-2.953869	0.964551
H	0.655070	-2.822828	-0.779217
H	-3.137007	1.857968	-0.472386
H	-4.550436	0.508878	-1.745422
H	-3.509815	-0.874945	-1.488724
H	-5.625212	-1.106351	-0.194945
H	-4.256442	-0.995851	0.910833
H	-5.300896	0.406096	0.648576

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	1.227290
N2	H22	1.012662
N2	C10	1.387540
N2	C11	1.355262
N3	C9	1.355780
N3	C11	1.305703
N4	C14	1.448103
N4	C11	1.340637
N4	H29	1.007528
C5	C7	1.502432
C5	H17	1.093059
C5	C6	1.531829
C5	H16	1.091771
C6	H18	1.095106
C6	H19	1.095175
C6	C8	1.523150
C7	C9	1.373672
C7	C10	1.435551
C8	H21	1.093517
C8	C12	1.521536
C8	H20	1.093781
C9	C13	1.497069
C12	H23	1.092084
C12	H24	1.091258
C12	H25	1.092360
C13	H28	1.092549
C13	H26	1.088721
C13	H27	1.088887
C14	H30	1.089915
C14	H31	1.088274
C14	C15	1.519308
C15	H32	1.090866
C15	H33	1.090340
C15	H34	1.091099

Solvation input


CPCM Dielectric	-0.03032458Eh
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	-670.22956688	Eh
Nuclear Repulsion	1031.76389079	Eh
Electronic Energy	-1701.99345767	Eh
One Electron Energy	-2956.52788843	Eh
Two Electron Energy	1254.53443076	Eh
Potential Energy	-1337.39553117	Eh
Kinetic Energy	667.16596429	Eh
Virial Ratio	2.00459196
Dispersion correction	-0.013687404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.84432	-7.25314	-2.40882
y	-8.31483	8.12472	-0.19011
z	-5.78441	4.90559	-0.87882
μ [Debye]			6.53538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22956688	Eh
Final Single Point Energy	-670.24325428
CPCM Dielectric	-0.03032458	Eh
Nuclear Repulsion	1031.76389079	Eh
Dispersion correction	-0.013687404	Eh

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