diniconazole_E_CONF3_water

Title:	diniconazole_E_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466467
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_CONF3_water
Cl	1.066447	-0.063931	2.625822
Cl	5.530079	0.032127	-0.331316
O	-1.841158	1.807062	1.058242
N	-2.624833	-0.861433	0.176504
N	-2.962594	-1.943261	-0.558899
N	-4.669011	-1.220930	0.580324
C	-1.585008	1.770317	-1.339714
C	-1.147531	1.162092	0.013016
C	-1.239509	3.262677	-1.306006
C	-3.078391	1.617044	-1.636970
C	-0.778015	1.110668	-2.457173
C	-1.295058	-0.337459	0.118548
C	-0.303431	-1.220259	0.143779
C	1.127294	-0.874764	0.041980
C	-3.655562	-0.418998	0.870046
C	1.852388	-0.360340	1.113018
C	1.811256	-1.118784	-1.145783
C	-4.212235	-2.146009	-0.297184
C	3.204516	-0.073553	1.011921
C	3.160959	-0.843329	-1.276239
C	3.844072	-0.318837	-0.190848
H	-0.072220	1.362628	0.090095
H	-1.418141	3.706963	-2.286548
H	-1.843128	3.813740	-0.585151
H	-0.187894	3.423048	-1.058610
H	-3.326851	2.202329	-2.524445
H	-3.710971	1.985090	-0.827605
H	-3.364486	0.588222	-1.859914
H	0.296358	1.219993	-2.295175
H	-1.014849	1.579188	-3.413744
H	-0.997511	0.046051	-2.553807
H	-0.530601	-2.278763	0.211021
H	-1.411554	1.592442	1.894675
H	-3.683783	0.410893	1.553992
H	1.271279	-1.528154	-1.989498
H	-4.817588	-2.933759	-0.712957
H	3.744960	0.330381	1.856620
H	3.667132	-1.035911	-2.211798
H	-5.605996	-1.148330	0.962083

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	1.730358
Cl2	C21	1.727868
O3	C8	1.410533
O3	H33	0.964490
N4	C15	1.318769
N4	N5	1.351019
N4	C12	1.430458
N5	C18	1.292751
N6	H39	1.014373
N6	C15	1.324429
N6	C18	1.354413
C7	C8	1.546351
C7	C9	1.532202
C7	C10	1.530375
C7	C11	1.528100
C8	H22	1.096563
C8	C12	1.510482
C9	H24	1.089797
C9	H23	1.091220
C9	H25	1.092162
C10	H28	1.090885
C10	H26	1.091743
C10	H27	1.091186
C11	H29	1.092004
C11	H30	1.091160
C11	H31	1.091296
C12	C13	1.327892
C13	C14	1.475366
C13	H32	1.084693
C14	C16	1.391947
C14	C17	1.392168
C15	H34	1.075778
C16	C19	1.385900
C17	C20	1.383688
C17	H35	1.082134
C18	H36	1.076972
C19	H37	1.081091
C19	C21	1.384142
C20	C21	1.385572
C20	H38	1.081004

Solvation input


CPCM Dielectric	-0.11322611Eh
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	-1742.24007161	Eh
Nuclear Repulsion	2007.64033611	Eh
Electronic Energy	-3749.88040772	Eh
One Electron Energy	-6356.11898697	Eh
Two Electron Energy	2606.23857925	Eh
Potential Energy	-3479.47012683	Eh
Kinetic Energy	1737.23005522	Eh
Virial Ratio	2.00288391

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-30.95622	23.73997	-7.21624
y	12.58586	-14.46617	-1.88032
z	-18.23373	18.99436	0.76063
μ [Debye]			19.05303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.24007161	Eh
Dispersion correction	-0.02367569	Eh
Final Single Point Energy	-1742.2637473	Eh
CPCM Dielectric	-0.11322611	Eh
Nuclear Repulsion	2007.64033611	Eh

Report data

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