diniconazole_E_CONF2_water

Title:	diniconazole_E_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465436
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_CONF2_water
Cl	0.984016	-0.030741	2.632138
Cl	5.527173	0.383330	-0.166968
O	-2.019651	1.502869	1.176597
N	-2.570677	-1.053392	0.047193
N	-2.773654	-2.151308	-0.714263
N	-4.611112	-1.558125	0.285589
C	-1.624214	1.724603	-1.263907
C	-1.234310	1.067931	0.088223
C	-3.061794	1.445323	-1.701975
C	-0.656905	1.233576	-2.340015
C	-1.444741	3.238717	-1.105751
C	-1.279975	-0.436873	0.090983
C	-0.227171	-1.246770	0.074470
C	1.179721	-0.807038	0.043839
C	-3.683256	-0.690024	0.656654
C	1.832536	-0.256594	1.143656
C	1.922037	-1.000044	-1.118988
C	-4.022426	-2.442393	-0.554127
C	3.167712	0.113509	1.091013
C	3.254103	-0.636458	-1.201641
C	3.863917	-0.078886	-0.089383
H	-0.183723	1.338168	0.248680
H	-3.219032	0.410984	-2.011563
H	-3.789871	1.690900	-0.926646
H	-3.301287	2.065012	-2.568336
H	0.380616	1.446475	-2.074309
H	-0.863565	1.738167	-3.285134
H	-0.745918	0.160438	-2.517030
H	-0.457458	3.489901	-0.711105
H	-2.197385	3.687141	-0.453521
H	-1.544741	3.728039	-2.075695
H	-0.382093	-2.319581	0.032298
H	-1.946383	2.460817	1.251967
H	-3.824502	0.131598	1.335641
H	1.439196	-1.435452	-1.984085
H	-4.536340	-3.265578	-1.020503
H	3.652428	0.540576	1.957850
H	3.803037	-0.787151	-2.120658
H	-5.580141	-1.549412	0.586593

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	1.728171
Cl2	C21	1.728029
O3	C8	1.410847
O3	H33	0.963698
N4	C12	1.431057
N4	N5	1.351456
N4	C15	1.319587
N5	C18	1.292210
N6	H39	1.014740
N6	C15	1.323709
N6	C18	1.354106
C7	C8	1.552900
C7	C11	1.532894
C7	C9	1.528574
C7	C10	1.528006
C8	H22	1.096589
C8	C12	1.505499
C9	H23	1.091066
C9	H25	1.091766
C9	H24	1.091576
C10	H26	1.091959
C10	H27	1.091133
C10	H28	1.091276
C11	H30	1.092228
C11	H31	1.090975
C11	H29	1.092505
C12	C13	1.328383
C13	C14	1.474330
C13	H32	1.084759
C14	C16	1.392391
C14	C17	1.393001
C15	H34	1.075191
C16	C19	1.386522
C17	C20	1.383266
C17	H35	1.082178
C18	H36	1.076684
C19	H37	1.081084
C19	C21	1.383854
C20	C21	1.385596
C20	H38	1.081032

Solvation input


CPCM Dielectric	-0.11056001Eh
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	-1742.23936838	Eh
Nuclear Repulsion	2009.81622982	Eh
Electronic Energy	-3752.05559820	Eh
One Electron Energy	-6360.99688019	Eh
Two Electron Energy	2608.94128198	Eh
Potential Energy	-3479.47383071	Eh
Kinetic Energy	1737.23446233	Eh
Virial Ratio	2.00288096

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-31.17678	23.70725	-7.46953
y	12.29435	-13.65362	-1.35927
z	-19.05848	18.67055	-0.38793
μ [Debye]			19.32302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.23936838	Eh
Dispersion correction	-0.02349357	Eh
Final Single Point Energy	-1742.26286196	Eh
CPCM Dielectric	-0.11056001	Eh
Nuclear Repulsion	2009.81622982	Eh

Report data

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