cyproconazole_RR_CONF19_water

Title:	cyproconazole_RR_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210291
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_CONF19_water
Cl	4.041945	-3.606059	-0.140611
O	-0.163946	1.364367	-1.590447
N	-1.005555	2.722107	0.663132
N	-2.268840	2.799980	1.093501
N	-1.685594	4.693897	0.042879
C	-1.979476	-1.043925	0.623046
C	-2.553245	-0.592797	1.932139
C	-3.402994	-1.359458	0.965534
C	-1.693478	-0.094272	-0.519356
C	-0.302474	0.587260	-0.421211
C	-1.876435	-0.849824	-1.834906
C	-0.196500	1.536271	0.798307
C	0.806257	-0.452545	-0.333436
C	1.200470	-1.005441	0.884373
C	1.443212	-0.899187	-1.489160
C	2.192799	-1.970749	0.952820
C	2.435928	-1.866653	-1.439256
C	-0.680899	3.852023	0.035393
C	2.803697	-2.396668	-0.214768
C	-2.628261	3.994973	0.700435
H	-1.304729	-1.892799	0.677528
H	-2.766989	0.460693	2.057680
H	-2.218544	-1.093191	2.832383
H	-3.659828	-2.384452	1.199834
H	-4.180713	-0.817310	0.439885
H	-2.441454	0.706308	-0.488029
H	-1.202721	-1.706191	-1.906790
H	-1.719047	-0.222733	-2.710854
H	-2.894457	-1.236808	-1.889990
H	0.837896	1.866321	0.903032
H	-0.473790	1.048095	1.727924
H	0.732134	1.719442	-1.631945
H	0.736951	-0.698260	1.811965
H	1.168974	-0.500270	-2.455903
H	2.480828	-2.381446	1.910658
H	2.913090	-2.198511	-2.351179
H	0.294734	4.029332	-0.387616
H	-3.613576	4.382729	0.906210

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	1.732450
O2	C10	1.410744
O2	H32	0.964759
N3	C12	1.441891
N3	N4	1.336851
N3	C18	1.332730
N4	C20	1.308317
N5	C20	1.345175
N5	C18	1.310809
C6	C9	1.512851
C6	C7	1.498817
C6	C8	1.497753
C6	H21	1.085743
C7	C8	1.498055
C7	H23	1.082986
C7	H22	1.082261
C8	H25	1.084010
C8	H24	1.082346
C9	C10	1.552099
C9	C11	1.528072
C9	H26	1.096074
C10	C12	1.548895
C10	C13	1.522558
C11	H27	1.091981
C11	H29	1.090486
C11	H28	1.088714
C12	H30	1.090814
C12	H31	1.085999
C13	C14	1.394330
C13	C15	1.393161
C14	C16	1.386081
C14	H33	1.081498
C15	C17	1.387071
C15	H34	1.081172
C16	C19	1.384870
C16	H35	1.081243
C17	C19	1.384031
C17	H36	1.081396
C18	H37	1.078070
C20	H38	1.078677

Solvation input


CPCM Dielectric	-0.03196060Eh
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	-1282.17229202	Eh
Nuclear Repulsion	1702.14837456	Eh
Electronic Energy	-2984.32066658	Eh
One Electron Energy	-5132.32596360	Eh
Two Electron Energy	2148.00529701	Eh
Potential Energy	-2560.07866263	Eh
Kinetic Energy	1277.90637062	Eh
Virial Ratio	2.00333821
Dispersion correction	-0.021159251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.72396	22.89585	1.17189
y	3.76645	-4.36916	-0.60271
z	0.61394	-0.28745	0.32650
μ [Debye]			3.45085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.17229202	Eh
Final Single Point Energy	-1282.19345127
CPCM Dielectric	-0.0319606	Eh
Nuclear Repulsion	1702.14837456	Eh
Dispersion correction	-0.021159251	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License