ethirimol_CONF14_octanol

Title:	ethirimol_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380637
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_CONF14_octanol
O	0.938483	2.493134	-0.425203
N	-1.117948	1.584858	-0.233372
N	-1.498106	-0.590187	0.495164
N	-3.266799	0.765723	-0.080341
C	2.234791	0.088141	0.517594
C	2.905770	-0.319070	-0.796406
C	0.752122	0.264517	0.379694
C	4.419075	-0.483727	-0.696759
C	-0.160710	-0.725003	0.651986
C	0.262193	1.516191	-0.113667
C	-1.951160	0.558141	0.064585
C	4.861234	-1.608957	0.228233
C	0.278605	-2.064020	1.161497
C	-4.258718	-0.277350	0.086543
C	-4.468561	-1.118993	-1.159239
H	2.684492	1.020058	0.871232
H	2.446806	-0.654936	1.288483
H	2.463798	-1.255463	-1.154156
H	2.676927	0.434101	-1.555251
H	4.815288	-0.671236	-1.698683
H	4.867789	0.459154	-0.367966
H	-1.496416	2.460184	-0.574555
H	4.401750	-2.558681	-0.055714
H	4.600072	-1.416731	1.269956
H	5.943150	-1.746836	0.191558
H	1.032140	-2.517583	0.516170
H	-0.568514	-2.743540	1.225411
H	0.720042	-1.982376	2.156902
H	-3.571119	1.623144	-0.513417
H	-3.962536	-0.906515	0.923915
H	-5.190078	0.212014	0.371394
H	-4.780994	-0.505837	-2.005490
H	-3.557892	-1.649197	-1.438266
H	-5.247127	-1.862814	-0.983671

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	1.228349
N2	C10	1.387023
N2	H22	1.012837
N2	C11	1.355422
N3	C9	1.353291
N3	C11	1.307407
N4	C14	1.449053
N4	C11	1.339776
N4	H29	1.007639
C5	H16	1.093508
C5	C7	1.499477
C5	C6	1.530565
C5	H17	1.091505
C6	C8	1.525495
C6	H19	1.093381
C6	H18	1.095516
C7	C10	1.431825
C7	C9	1.373519
C8	H21	1.094748
C8	C12	1.522254
C8	H20	1.093616
C9	C13	1.498521
C12	H24	1.091029
C12	H25	1.091283
C12	H23	1.092578
C13	H28	1.091954
C13	H27	1.087862
C13	H26	1.090863
C14	H31	1.089976
C14	C15	1.518015
C14	H30	1.088469
C15	H32	1.090741
C15	H33	1.090087
C15	H34	1.090990

Solvation input


CPCM Dielectric	-0.03087128Eh
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	-670.22993875	Eh
Nuclear Repulsion	1019.80190163	Eh
Electronic Energy	-1690.03184038	Eh
One Electron Energy	-2932.56902789	Eh
Two Electron Energy	1242.53718752	Eh
Potential Energy	-1337.40192773	Eh
Kinetic Energy	667.17198898	Eh
Virial Ratio	2.00458345
Dispersion correction	-0.013332725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.78939	-10.29118	-2.50179
y	-13.34163	12.74745	-0.59418
z	-1.27947	1.14219	-0.13728
μ [Debye]			6.54524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22993875	Eh
Final Single Point Energy	-670.24327148
CPCM Dielectric	-0.03087128	Eh
Nuclear Repulsion	1019.80190163	Eh
Dispersion correction	-0.013332725	Eh

Report data

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