diniconazole_Z_CONF4_water

Title:	diniconazole_Z_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466475
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_CONF4_water
Cl	1.098075	-2.788963	-0.273209
Cl	5.411071	0.359975	0.224978
O	-3.354305	1.345238	-1.260302
N	-1.179095	1.115561	0.543774
N	-1.705436	2.342203	0.668594
N	-0.527060	1.952489	2.457562
C	-3.674200	-0.800318	-0.040963
C	-2.823938	0.057412	-1.011493
C	-2.944323	-2.120758	0.200986
C	-5.007451	-1.098689	-0.736041
C	-3.962599	-0.112435	1.294233
C	-1.398099	0.270096	-0.581796
C	-0.360598	-0.327948	-1.156810
C	1.053457	-0.146908	-0.804894
C	-0.468211	0.910662	1.648355
C	1.832596	-1.230545	-0.408860
C	1.661548	1.104205	-0.874440
C	-1.306646	2.820932	1.828269
C	3.171976	-1.092352	-0.087644
C	2.998432	1.272500	-0.559499
C	3.739943	0.168465	-0.169979
H	-2.761611	-0.512274	-1.947480
H	-2.013329	-1.982582	0.753315
H	-3.574143	-2.792609	0.785642
H	-2.705089	-2.626664	-0.737186
H	-5.587312	-1.805639	-0.141459
H	-4.855788	-1.540187	-1.723058
H	-5.631242	-0.209352	-0.854750
H	-3.081991	-0.024821	1.932116
H	-4.688228	-0.704591	1.854888
H	-4.395764	0.880552	1.164921
H	-0.593367	-1.024713	-1.954195
H	-4.309134	1.286128	-1.381167
H	0.056338	-0.012732	1.836586
H	1.082389	1.960253	-1.195527
H	-1.601140	3.795956	2.181383
H	3.755426	-1.947425	0.224843
H	3.451686	2.251428	-0.624904
H	-2.362433	2.692759	-0.027580

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	1.728175
Cl2	C21	1.727812
O3	C8	1.414811
O3	H33	0.964262
N4	C12	1.424669
N4	C15	1.329451
N4	N5	1.340621
N5	H39	1.019408
N5	C18	1.316458
N6	C15	1.320486
N6	C18	1.325880
C7	C9	1.528012
C7	C10	1.532879
C7	C8	1.549379
C7	C11	1.529413
C8	H22	1.097496
C8	C12	1.504291
C9	H23	1.091288
C9	H24	1.090816
C9	H25	1.092401
C10	H27	1.091845
C10	H26	1.090663
C10	H28	1.092761
C11	H29	1.090890
C11	H31	1.091044
C11	H30	1.091568
C12	C13	1.328422
C13	C14	1.468391
C13	H32	1.084198
C14	C16	1.392182
C14	C17	1.392801
C15	H34	1.078536
C16	C19	1.384274
C17	C20	1.383752
C17	H35	1.082285
C18	H36	1.078002
C19	C21	1.385289
C19	H37	1.081301
C20	H38	1.080748
C20	C21	1.385806

Solvation input


CPCM Dielectric	-0.10903886Eh
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	-1742.23300186	Eh
Nuclear Repulsion	2011.80534097	Eh
Electronic Energy	-3754.03834283	Eh
One Electron Energy	-6362.02589741	Eh
Two Electron Energy	2607.98755457	Eh
Potential Energy	-3479.47333030	Eh
Kinetic Energy	1737.24032844	Eh
Virial Ratio	2.00287391

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-46.12538	41.94705	-4.17834
y	0.92162	1.64781	2.56943
z	-0.32424	0.16633	-0.15791
μ [Debye]			12.47435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.23300186	Eh
Dispersion correction	-0.02403668	Eh
Final Single Point Energy	-1742.25703854	Eh
CPCM Dielectric	-0.10903886	Eh
Nuclear Repulsion	2011.80534097	Eh

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