ethirimol_CONF7_octanol

Title:	ethirimol_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380623
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_octanol
O	1.038277	2.321693	0.995992
N	-0.897619	1.511065	0.172491
N	-1.338217	-0.757373	-0.072589
N	-2.914026	0.807931	-0.687104
C	2.189838	-0.296360	1.278596
C	3.296215	0.034517	0.270858
C	0.800572	-0.033879	0.772699
C	3.272121	-0.819520	-0.989113
C	-0.091208	-1.008117	0.394405
C	0.382512	1.333763	0.676497
C	-1.711692	0.489464	-0.187289
C	4.346066	-0.413870	-1.987834
C	0.255822	-2.464363	0.479329
C	-3.941187	-0.168288	-0.985480
C	-4.821265	-0.499042	0.207883
H	2.359187	0.295466	2.182531
H	2.289604	-1.339308	1.585763
H	3.233366	1.091421	-0.002387
H	4.263191	-0.090564	0.768859
H	3.404874	-1.871927	-0.718416
H	2.290566	-0.747436	-1.467012
H	-1.217105	2.468136	0.085639
H	4.321432	-1.039653	-2.881510
H	5.345974	-0.498301	-1.556813
H	4.215700	0.621489	-2.309938
H	-0.574525	-3.072358	0.126734
H	0.482148	-2.764197	1.504053
H	1.132500	-2.705135	-0.123401
H	-3.197037	1.774587	-0.665551
H	-4.545751	0.239564	-1.795470
H	-3.463531	-1.068275	-1.367602
H	-5.322574	0.391949	0.589208
H	-5.592000	-1.215794	-0.078846
H	-4.241269	-0.938345	1.019971

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	1.228051
N2	H22	1.012719
N2	C10	1.387153
N2	C11	1.354926
N3	C9	1.354986
N3	C11	1.306615
N4	C14	1.448134
N4	C11	1.340464
N4	H29	1.007464
C5	H16	1.093634
C5	C7	1.501628
C5	C6	1.532673
C5	H17	1.091808
C6	H19	1.094848
C6	H18	1.093462
C6	C8	1.522329
C7	C10	1.433344
C7	C9	1.373870
C8	H20	1.094742
C8	C12	1.521629
C8	H21	1.094090
C9	C13	1.499431
C12	H24	1.092119
C12	H23	1.091269
C12	H25	1.092115
C13	H27	1.091413
C13	H26	1.087868
C13	H28	1.090788
C14	H30	1.089920
C14	C15	1.519227
C14	H31	1.088186
C15	H34	1.090353
C15	H33	1.090862
C15	H32	1.091139

Solvation input


CPCM Dielectric	-0.03051804Eh
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	-670.22969780	Eh
Nuclear Repulsion	1030.59940955	Eh
Electronic Energy	-1700.82910735	Eh
One Electron Energy	-2954.15902599	Eh
Two Electron Energy	1253.32991864	Eh
Potential Energy	-1337.39647062	Eh
Kinetic Energy	667.16677282	Eh
Virial Ratio	2.00459094
Dispersion correction	-0.013654129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.06614	-7.47540	-2.40926
y	-9.97266	9.57563	-0.39704
z	-4.92480	4.06936	-0.85544
μ [Debye]			6.57631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.2296978	Eh
Final Single Point Energy	-670.24335193
CPCM Dielectric	-0.03051804	Eh
Nuclear Repulsion	1030.59940955	Eh
Dispersion correction	-0.013654129	Eh

Report data

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