diniconazole_Z_CONF3_water

Title:	diniconazole_Z_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438156
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_Z_CONF3_water
Cl	-1.002268	-0.981419	-2.089918
Cl	-5.470373	-0.127532	0.712875
O	3.350696	0.440360	-1.625918
N	1.235419	-0.800622	0.045421
N	1.941339	-1.740361	-0.601811
N	0.737068	-2.667520	1.039908
C	3.598587	1.224115	0.708150
C	2.713110	1.112026	-0.560698
C	4.849877	2.017404	0.321302
C	4.036876	-0.125313	1.279645
C	2.833682	2.002658	1.778531
C	1.325211	0.562134	-0.313788
C	0.233253	1.320913	-0.387526
C	-1.163280	0.920273	-0.156345
C	0.527494	-1.375383	1.025769
C	-1.817414	-0.098058	-0.850011
C	-1.901109	1.620302	0.798603
C	1.607632	-2.836801	0.025111
C	-3.139185	-0.426420	-0.591030
C	-3.218572	1.310329	1.081681
C	-3.825220	0.280835	0.380861
H	2.557708	2.138554	-0.907001
H	5.454421	1.492617	-0.418687
H	4.592907	2.996554	-0.089893
H	5.478184	2.185807	1.197822
H	4.751561	0.040189	2.088371
H	4.537685	-0.750011	0.538727
H	3.213291	-0.696902	1.709560
H	2.477888	2.964960	1.402746
H	3.480812	2.204670	2.633748
H	1.967395	1.453415	2.152503
H	0.386927	2.377068	-0.577073
H	3.267944	-0.513464	-1.479358
H	-0.093969	-0.824061	1.713043
H	-1.422960	2.424788	1.342052
H	2.008469	-3.796346	-0.259606
H	-3.623272	-1.219104	-1.144028
H	-3.758657	1.864669	1.836033

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.726893
Cl2	C21	1.727288
O3	H33	0.968560
O3	C8	1.411504
N4	N5	1.341768
N4	C15	1.338876
N4	C12	1.412161
N5	C18	1.306358
N6	C15	1.309099
N6	C18	1.347721
C7	C10	1.529595
C7	C8	1.551325
C7	C9	1.531237
C7	C11	1.528700
C8	H22	1.094457
C8	C12	1.513146
C9	H25	1.091520
C9	H23	1.090164
C9	H24	1.092634
C10	H27	1.090879
C10	H26	1.091881
C10	H28	1.090795
C11	H31	1.091777
C11	H30	1.091321
C11	H29	1.092625
C12	C13	1.331749
C13	H32	1.083977
C13	C14	1.471143
C14	C16	1.395013
C14	C17	1.395119
C15	H34	1.078201
C16	C19	1.386352
C17	H35	1.082202
C17	C20	1.382724
C18	H36	1.078175
C19	H37	1.080969
C19	C21	1.383989
C20	C21	1.385290
C20	H38	1.080755

Solvation input


CPCM Dielectric	-0.02775203Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1741.78976705	Eh
Nuclear Repulsion	2007.94358189	Eh
Electronic Energy	-3749.73334893	Eh
One Electron Energy	-6377.98755050	Eh
Two Electron Energy	2628.25420157	Eh
Potential Energy	-3478.72028674	Eh
Kinetic Energy	1736.93051969	Eh
Virial Ratio	2.00279761
Dispersion correction	-0.023242724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.07761	-42.35933	-0.28171
y	14.94643	-13.27790	1.66853
z	12.90918	-11.58529	1.32389
μ [Debye]			5.46104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.78976705	Eh
Final Single Point Energy	-1741.81300977
CPCM Dielectric	-0.02775203	Eh
Nuclear Repulsion	2007.94358189	Eh
Dispersion correction	-0.023242724	Eh

Report data

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