diniconazole_Z_CONF12_water

Title:	diniconazole_Z_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466484
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_CONF12_water
Cl	1.194782	1.349085	1.799170
Cl	5.349634	-0.549932	-0.972629
O	-2.763576	-1.454957	1.918863
N	-1.231541	1.105559	-0.055647
N	-0.492033	1.318982	-1.162470
N	-1.208554	3.200546	-0.333046
C	-3.693770	-1.088567	-0.341240
C	-2.851887	-0.545642	0.848681
C	-3.765747	-0.033697	-1.445136
C	-5.116424	-1.350878	0.163466
C	-3.112403	-2.380027	-0.908088
C	-1.430234	-0.203224	0.465841
C	-0.410227	-1.051338	0.561196
C	1.003167	-0.855138	0.218324
C	-1.665501	2.241557	0.454329
C	1.814802	0.173816	0.691468
C	1.599475	-1.810712	-0.605931
C	-0.486322	2.602836	-1.313344
C	3.149637	0.279062	0.332217
C	2.925192	-1.729260	-0.985217
C	3.689054	-0.673316	-0.514450
H	-3.353798	0.375926	1.179909
H	-2.812388	0.102806	-1.957035
H	-4.485589	-0.344596	-2.203824
H	-4.092382	0.937004	-1.063610
H	-5.765055	-1.613476	-0.673479
H	-5.542470	-0.467962	0.645470
H	-5.171024	-2.183452	0.868751
H	-2.123317	-2.230673	-1.343858
H	-3.759849	-2.758419	-1.701229
H	-3.035634	-3.163725	-0.153146
H	-0.657073	-2.055685	0.883041
H	-3.656625	-1.682486	2.198602
H	-2.259897	2.373752	1.344028
H	0.997943	-2.635906	-0.965328
H	0.005640	3.136241	-2.109087
H	3.756435	1.088084	0.714723
H	3.353452	-2.480518	-1.633699
H	-1.369847	4.194648	-0.210281

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	1.729938
Cl2	C21	1.727043
O3	H33	0.963099
O3	C8	1.407104
N4	C12	1.422794
N4	N5	1.348139
N4	C15	1.318669
N5	C18	1.292701
N6	H39	1.014557
N6	C18	1.356415
N6	C15	1.322278
C7	C9	1.528567
C7	C8	1.555457
C7	C11	1.525508
C7	C10	1.532149
C8	C12	1.511593
C8	H22	1.100415
C9	H23	1.090673
C9	H25	1.092938
C9	H24	1.091072
C10	H28	1.092514
C10	H26	1.090943
C10	H27	1.092421
C11	H31	1.090877
C11	H29	1.091097
C11	H30	1.091531
C12	C13	1.329964
C13	C14	1.467562
C13	H32	1.083157
C14	C16	1.393328
C14	C17	1.395744
C15	H34	1.078122
C16	C19	1.386334
C17	C20	1.381310
C17	H35	1.082567
C18	H36	1.076919
C19	H37	1.081217
C19	C21	1.383777
C20	H38	1.080890
C20	C21	1.385686

Solvation input


CPCM Dielectric	-0.12036920Eh
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	-1742.23860359	Eh
Nuclear Repulsion	2024.31222817	Eh
Electronic Energy	-3766.55083176	Eh
One Electron Energy	-6389.60183565	Eh
Two Electron Energy	2623.05100389	Eh
Potential Energy	-3479.47647089	Eh
Kinetic Energy	1737.23786731	Eh
Virial Ratio	2.00287856

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-46.60823	42.31173	-4.29649
y	-9.76799	14.08354	4.31555
z	-7.03916	6.70034	-0.33882
μ [Debye]			15.50259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.23860359	Eh
Dispersion correction	-0.0230728	Eh
Final Single Point Energy	-1742.26167639	Eh
CPCM Dielectric	-0.1203692	Eh
Nuclear Repulsion	2024.31222817	Eh

Report data

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