ethirimol_CONF26_octanol

Title:	ethirimol_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380631
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_CONF26_octanol
O	0.425702	2.205056	-0.668698
N	-1.398568	0.890514	-0.480606
N	-1.295550	-1.419349	-0.236602
N	-3.332836	-0.378174	-0.303736
C	2.233335	-0.043917	-0.449260
C	2.812745	0.260342	0.934320
C	0.736767	-0.140867	-0.439445
C	4.334669	0.361585	0.960101
C	0.051770	-1.323051	-0.287224
C	-0.020032	1.068257	-0.538576
C	-1.992684	-0.314737	-0.333725
C	5.048266	-0.950331	0.664398
C	0.780620	-2.626208	-0.160856
C	-4.232948	0.743069	-0.122265
C	-4.273790	1.277062	1.300923
H	2.660849	-0.969555	-0.838867
H	2.545340	0.741660	-1.143266
H	2.384457	1.200387	1.292793
H	2.489108	-0.510268	1.642345
H	4.660915	1.126147	0.247747
H	4.644366	0.718880	1.946082
H	-1.954643	1.731499	-0.569609
H	4.735389	-1.734740	1.357445
H	6.129852	-0.842249	0.761243
H	4.853151	-1.310001	-0.347033
H	1.316740	-2.871321	-1.079981
H	0.083613	-3.435403	0.046767
H	1.520383	-2.599480	0.640394
H	-3.694236	-1.296411	-0.097025
H	-3.983190	1.539132	-0.827278
H	-5.221983	0.396692	-0.417377
H	-4.574102	0.497336	2.001626
H	-3.306968	1.666175	1.623473
H	-4.996546	2.090398	1.375025

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	1.227975
N2	C10	1.391156
N2	H22	1.012125
N2	C11	1.351731
N3	C11	1.309808
N3	C9	1.351705
N4	C14	1.449248
N4	C11	1.341988
N4	H29	1.008216
C5	C7	1.499737
C5	C6	1.530550
C5	H17	1.093674
C5	H16	1.091498
C6	H19	1.095390
C6	C8	1.525506
C6	H18	1.093443
C7	C9	1.374755
C7	C10	1.429879
C8	H21	1.093495
C8	H20	1.094733
C8	C12	1.522427
C9	C13	1.498469
C12	H24	1.091279
C12	H23	1.092476
C12	H25	1.091066
C13	H28	1.090855
C13	H26	1.091923
C13	H27	1.087990
C14	C15	1.520619
C14	H30	1.092309
C14	H31	1.088696
C15	H33	1.090959
C15	H34	1.090588
C15	H32	1.090479

Solvation input


CPCM Dielectric	-0.02992134Eh
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	-670.22914410	Eh
Nuclear Repulsion	1021.37572257	Eh
Electronic Energy	-1691.60486668	Eh
One Electron Energy	-2935.48073419	Eh
Two Electron Energy	1243.87586751	Eh
Potential Energy	-1337.39061290	Eh
Kinetic Energy	667.16146880	Eh
Virial Ratio	2.00459810
Dispersion correction	-0.013511150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.75120	-12.14689	-2.39568
y	-3.45812	2.60903	-0.84909
z	7.04001	-6.59743	0.44258
μ [Debye]			6.55770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.2291441	Eh
Final Single Point Energy	-670.24265525
CPCM Dielectric	-0.02992134	Eh
Nuclear Repulsion	1021.37572257	Eh
Dispersion correction	-0.013511150	Eh

Report data

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