cyproconazole_RR_CONF9_water

Title:	cyproconazole_RR_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210283
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H18ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
cyproconazole_RR_CONF9_water
Cl	4.144372	-1.791950	0.246721
O	-1.809045	0.463588	-1.545699
N	-0.616508	2.518185	0.245418
N	0.333160	2.843935	1.126320
N	0.748561	3.802639	-0.857568
C	-2.396849	-2.118133	-0.346295
C	-1.385497	-3.164217	-0.001864
C	-2.832801	-3.389378	0.315355
C	-2.478342	-0.817823	0.421176
C	-1.520655	0.243934	-0.182808
C	-3.929493	-0.342879	0.489685
C	-1.664130	1.578833	0.577340
C	-0.086836	-0.244087	-0.097844
C	0.660728	-0.528750	-1.233261
C	0.508967	-0.430437	1.147248
C	1.961843	-1.003411	-1.135109
C	1.804046	-0.905097	1.264452
C	-0.350356	3.088665	-0.929502
C	2.522515	-1.191698	0.114830
C	1.120632	3.612984	0.420836
H	-2.646974	-2.034097	-1.398792
H	-0.712203	-2.965559	0.822340
H	-0.938287	-3.728952	-0.809743
H	-3.385341	-4.111474	-0.272131
H	-3.135864	-3.341334	1.355042
H	-2.146891	-1.003683	1.448827
H	-4.060767	0.533542	1.124266
H	-4.551334	-1.133770	0.909402
H	-4.344519	-0.110393	-0.494322
H	-1.629716	1.432692	1.654903
H	-2.626652	2.036559	0.347170
H	-2.736699	0.710024	-1.630912
H	0.241249	-0.396369	-2.219495
H	-0.035972	-0.218616	2.058337
H	2.524912	-1.224133	-2.031765
H	2.243412	-1.047673	2.242204
H	-0.979766	2.979730	-1.796460
H	2.001473	4.062794	0.851405

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	C19	1.734393
O2	C10	1.410280
O2	H32	0.963605
N3	C12	1.445706
N3	N4	1.335654
N3	C18	1.332937
N4	C20	1.307385
N5	C20	1.344888
N5	C18	1.312460
C6	C9	1.512104
C6	C8	1.497965
C6	C7	1.495245
C6	H21	1.085069
C7	C8	1.498671
C7	H22	1.082637
C7	H23	1.082401
C8	H25	1.084022
C8	H24	1.082526
C9	C10	1.552188
C9	C11	1.528432
C9	H26	1.095660
C10	C12	1.542843
C10	C13	1.516977
C11	H29	1.092962
C11	H28	1.090118
C11	H27	1.089972
C12	H31	1.090385
C12	H30	1.087972
C13	C15	1.392825
C13	C14	1.388905
C14	C16	1.388466
C14	H33	1.079882
C15	C17	1.384294
C15	H34	1.082548
C16	C19	1.382806
C16	H35	1.081553
C17	C19	1.385629
C17	H36	1.081374
C18	H37	1.076866
C20	H38	1.078703

Solvation input


CPCM Dielectric	-0.03456299Eh
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	-1282.17328987	Eh
Nuclear Repulsion	1737.45755000	Eh
Electronic Energy	-3019.63083987	Eh
One Electron Energy	-5203.49903218	Eh
Two Electron Energy	2183.86819230	Eh
Potential Energy	-2560.10031638	Eh
Kinetic Energy	1277.92702651	Eh
Virial Ratio	2.00332277
Dispersion correction	-0.022006317	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.86834	27.74264	-3.12570
y	-6.25202	5.55820	-0.69382
z	1.49955	-1.12216	0.37739
μ [Debye]			8.19462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.17328987	Eh
Final Single Point Energy	-1282.19529619
CPCM Dielectric	-0.03456299	Eh
Nuclear Repulsion	1737.45755	Eh
Dispersion correction	-0.022006317	Eh

Report data

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