diniconazole_E_CONF1_water

Title:	diniconazole_E_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466465
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_E_CONF1_water
Cl	1.456796	-2.043100	-1.526519
Cl	5.476888	0.723528	0.688875
O	-2.018665	2.021338	1.266364
N	-2.618547	-0.689281	0.553045
N	-2.861390	-1.834729	-0.119134
N	-4.654718	-1.143496	0.898401
C	-1.676758	1.810809	-1.187753
C	-1.266142	1.394595	0.249790
C	-0.760174	1.090250	-2.176128
C	-1.438828	3.320177	-1.311840
C	-3.137531	1.521331	-1.533523
C	-1.322424	-0.086048	0.514333
C	-0.278257	-0.899028	0.644557
C	1.127155	-0.468611	0.639180
C	-3.702422	-0.266384	1.173051
C	2.025430	-0.965780	-0.301415
C	1.619614	0.405488	1.605764
C	-4.108055	-2.093389	0.104127
C	3.363145	-0.608344	-0.300872
C	2.951357	0.780100	1.631847
C	3.811467	0.267366	0.673935
H	-0.211527	1.676304	0.337650
H	-0.920611	0.011321	-2.175652
H	-0.949447	1.447817	-3.189422
H	0.293779	1.273147	-1.954789
H	-2.143946	3.909979	-0.721470
H	-1.569664	3.632618	-2.348495
H	-0.426733	3.596631	-1.009043
H	-3.383588	1.998034	-2.484318
H	-3.828017	1.921614	-0.789215
H	-3.344265	0.458303	-1.662786
H	-0.452517	-1.963449	0.764186
H	-1.997441	2.974483	1.127053
H	-3.805553	0.600620	1.799600
H	0.944992	0.792741	2.358318
H	-4.648804	-2.939529	-0.283135
H	4.038459	-1.002623	-1.047421
H	3.310181	1.457987	2.393562
H	-5.611300	-1.100840	1.233801

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	1.727670
Cl2	C21	1.726828
O3	C8	1.411567
O3	H33	0.963506
N4	C12	1.430148
N4	C15	1.318345
N4	N5	1.350129
N5	C18	1.292642
N6	C15	1.323490
N6	H39	1.014575
N6	C18	1.353517
C7	C8	1.551892
C7	C11	1.528794
C7	C10	1.533036
C7	C9	1.528469
C8	H22	1.095122
C8	C12	1.505143
C9	H24	1.091074
C9	H25	1.092364
C9	H23	1.090792
C10	H27	1.090592
C10	H26	1.092518
C10	H28	1.091993
C11	H29	1.091696
C11	H30	1.091326
C11	H31	1.090631
C12	C13	1.329729
C13	C14	1.469854
C13	H32	1.085205
C14	C17	1.393144
C14	C16	1.392406
C15	H34	1.074661
C16	C19	1.384645
C17	H35	1.082320
C17	C20	1.383674
C18	H36	1.076259
C19	C21	1.384958
C19	H37	1.081129
C20	H38	1.080970
C20	C21	1.385742

Solvation input


CPCM Dielectric	-0.11153727Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1742.24138515	Eh
Nuclear Repulsion	2000.28930555	Eh
Electronic Energy	-3742.53069070	Eh
One Electron Energy	-6341.92193480	Eh
Two Electron Energy	2599.39124409	Eh
Potential Energy	-3479.48808292	Eh
Kinetic Energy	1737.24669777	Eh
Virial Ratio	2.00287506

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-33.14155	25.49123	-7.65032
y	18.68990	-18.82502	-0.13512
z	-6.31603	8.14741	1.83139
μ [Debye]			19.99794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.24138515	Eh
Dispersion correction	-0.023424	Eh
Final Single Point Energy	-1742.26480916	Eh
CPCM Dielectric	-0.11153727	Eh
Nuclear Repulsion	2000.28930555	Eh

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