Amitraz_CONF18_octanol

Title:	Amitraz_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344641
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Amitraz_CONF18_octanol
N	-0.055061	-1.121924	0.357501
N	2.250843	-0.996321	0.309405
N	-2.349013	-1.099134	0.208938
C	4.503042	-0.837742	-0.500145
C	-3.913274	0.744667	0.683248
C	3.414432	-0.242550	0.161161
C	-3.544696	-0.410906	-0.020966
C	5.832257	1.174665	-0.122336
C	-6.044680	0.793834	-0.519410
C	5.680480	-0.115879	-0.632175
C	-5.157532	1.315819	0.413461
C	3.559473	1.039826	0.685922
C	-4.442083	-0.959120	-0.940212
C	4.751307	1.738503	0.542454
C	-5.663681	-0.364663	-1.194764
C	4.381150	-2.221868	-1.061146
C	-3.037469	1.357553	1.739210
C	7.129382	1.910696	-0.283592
C	-7.376012	1.434560	-0.779496
C	1.119374	-0.448620	0.147090
C	-1.241843	-0.496230	0.082284
C	-0.064135	-2.493667	0.824035
H	6.515308	-0.578075	-1.149585
H	-5.443211	2.205068	0.966180
H	2.743832	1.490886	1.239268
H	-4.164085	-1.868717	-1.459083
H	4.837653	2.731604	0.968125
H	-6.332127	-0.813141	-1.921064
H	4.094480	-2.943520	-0.294041
H	3.620052	-2.277760	-1.841860
H	5.323670	-2.552744	-1.496549
H	-2.548534	0.602807	2.357066
H	-2.250101	1.985126	1.317510
H	-3.625825	1.991869	2.402133
H	7.961412	1.359711	0.159262
H	7.376368	2.063278	-1.336242
H	7.095396	2.891409	0.190615
H	-7.511264	2.335867	-0.182046
H	-7.488537	1.714554	-1.828633
H	-8.199393	0.757519	-0.543072
H	0.982518	0.584966	-0.176654
H	-1.135916	0.533996	-0.260233
H	-0.297497	-3.181960	0.011240
H	-0.810608	-2.615046	1.605698
H	0.914307	-2.739978	1.222585

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C22	1.448936
N1	C20	1.370003
N1	C21	1.369558
N2	C20	1.267495
N2	C6	1.394305
N3	C7	1.398632
N3	C21	1.267028
C4	C10	1.387400
C4	C16	1.498461
C4	C6	1.405934
C5	C11	1.395413
C5	C17	1.502571
C5	C7	1.402539
C6	C12	1.393162
C7	C13	1.396730
C8	C10	1.395878
C8	C18	1.500093
C8	C14	1.388637
C9	C11	1.389154
C9	C19	1.500206
C9	C15	1.394051
C10	H23	1.085484
C11	H24	1.085299
C12	C14	1.388957
C12	H25	1.083936
C13	H26	1.083456
C13	C15	1.382200
C14	H27	1.083929
C15	H28	1.084188
C16	H29	1.091518
C16	H30	1.091746
C16	H31	1.089678
C17	H33	1.091617
C17	H34	1.089948
C17	H32	1.091075
C18	H37	1.089874
C18	H36	1.091950
C18	H35	1.091777
C19	H39	1.091672
C19	H38	1.089768
C19	H40	1.091896
C20	H41	1.091714
C21	H42	1.090827
C22	H45	1.084832
C22	H44	1.087636
C22	H43	1.090340

Solvation input


CPCM Dielectric	-0.02357745Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-902.22122906	Eh
Nuclear Repulsion	1603.26477616	Eh
Electronic Energy	-2505.48600521	Eh
One Electron Energy	-4403.68961771	Eh
Two Electron Energy	1898.20361250	Eh
Potential Energy	-1800.24518597	Eh
Kinetic Energy	898.02395691	Eh
Virial Ratio	2.00467390
Dispersion correction	-0.017310929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.69075	-1.62005	0.07070
y	3.89630	-2.83137	1.06493
z	-0.25532	0.07012	-0.18519
μ [Debye]			2.75333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-902.22122906	Eh
Final Single Point Energy	-902.23853998
CPCM Dielectric	-0.02357745	Eh
Nuclear Repulsion	1603.26477616	Eh
Dispersion correction	-0.017310929	Eh

Report data

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