diniconazole_Z_CONF21_octanol

Title:	diniconazole_Z_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466480
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H18Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diniconazole_Z_CONF21_octanol
Cl	1.204179	0.855950	2.077541
Cl	5.350352	-0.299262	-1.088620
O	-2.852082	-1.954344	1.397334
N	-1.212436	1.079953	0.209768
N	-0.460555	1.536811	-0.809153
N	-1.192061	3.182060	0.409389
C	-3.733653	-0.896342	-0.557449
C	-2.848983	-0.738108	0.706673
C	-3.785624	0.417074	-1.340597
C	-5.154488	-1.234947	-0.097429
C	-3.213806	-2.002402	-1.473813
C	-1.420603	-0.314123	0.406805
C	-0.404796	-1.166031	0.297590
C	1.009553	-0.899833	0.008620
C	-1.658909	2.071435	0.955280
C	1.821069	-0.012340	0.712529
C	1.606267	-1.628762	-1.021479
C	-0.456416	2.821489	-0.671929
C	3.153865	0.180847	0.385114
C	2.930806	-1.454671	-1.373255
C	3.693904	-0.538951	-0.666338
H	-3.318432	0.049700	1.316079
H	-2.838637	0.663075	-1.823989
H	-4.526404	0.336923	-2.138075
H	-4.083292	1.261082	-0.712966
H	-5.821782	-1.297213	-0.959028
H	-5.552781	-0.464714	0.567950
H	-5.208506	-2.189683	0.425539
H	-3.870082	-2.097797	-2.341136
H	-3.187689	-2.976094	-0.982995
H	-2.212662	-1.787441	-1.852505
H	-0.662651	-2.215332	0.382816
H	-2.451575	-1.826401	2.264864
H	-2.266035	1.998846	1.842813
H	1.006924	-2.345826	-1.568255
H	0.045399	3.520226	-1.320431
H	3.761613	0.875762	0.948437
H	3.358721	-2.027719	-2.184198
H	-1.359120	4.123982	0.747556

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.731398
Cl2	C21	1.726150
O3	H33	0.964045
O3	C8	1.398661
N4	C12	1.423237
N4	N5	1.346196
N4	C15	1.318394
N5	C18	1.291993
N6	H39	1.014634
N6	C18	1.356626
N6	C15	1.322661
C7	C9	1.530060
C7	C8	1.551027
C7	C10	1.531354
C7	C11	1.527525
C8	C12	1.519853
C8	H22	1.101090
C9	H23	1.091315
C9	H25	1.093104
C9	H24	1.091398
C10	H26	1.091564
C10	H28	1.089924
C10	H27	1.092989
C11	H30	1.090716
C11	H29	1.091809
C11	H31	1.091744
C12	C13	1.330240
C13	C14	1.467906
C13	H32	1.083875
C14	C16	1.393445
C14	C17	1.395890
C15	H34	1.077769
C16	C19	1.385953
C17	C20	1.381469
C17	H35	1.082754
C18	H36	1.077315
C19	H37	1.081479
C19	C21	1.383945
C20	H38	1.081260
C20	C21	1.385855

Solvation input


CPCM Dielectric	-0.10858780Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1742.24486089	Eh
Nuclear Repulsion	2024.45272457	Eh
Electronic Energy	-3766.69758547	Eh
One Electron Energy	-6389.48583486	Eh
Two Electron Energy	2622.78824939	Eh
Potential Energy	-3479.48132690	Eh
Kinetic Energy	1737.23646601	Eh
Virial Ratio	2.00288297

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-45.85823	42.74917	-3.10906
y	-6.67916	11.11682	4.43766
z	-8.34774	9.54792	1.20017
μ [Debye]			14.10630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.24486089	Eh
Dispersion correction	-0.02311488	Eh
Final Single Point Energy	-1742.26797578	Eh
CPCM Dielectric	-0.1085878	Eh
Nuclear Repulsion	2024.45272457	Eh

Report data

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