cyproconazole_RR_CONF46_water

Title:	cyproconazole_RR_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210286
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_CONF46_water
Cl	4.239563	-1.772487	0.262672
O	-1.796947	0.601968	-1.421537
N	-0.578858	2.520715	0.279299
N	-0.900456	3.430073	-0.645131
N	1.252183	3.647717	-0.051250
C	-2.492163	-2.063091	-0.412375
C	-1.515644	-3.181243	-0.221976
C	-2.941713	-3.354585	0.199671
C	-2.463677	-0.814672	0.445425
C	-1.452759	0.226288	-0.109028
C	-3.880503	-0.257812	0.571755
C	-1.520614	1.520066	0.720936
C	-0.026804	-0.309846	-0.037286
C	0.501821	-0.743040	1.178431
C	0.802284	-0.323322	-1.151289
C	1.806760	-1.192114	1.281383
C	2.112523	-0.776653	-1.069406
C	0.705153	2.659196	0.613165
C	2.605042	-1.209183	0.147830
C	0.223094	4.078448	-0.804493
H	-2.838333	-1.910663	-1.431961
H	-0.768235	-3.079074	0.553832
H	-1.169629	-3.711478	-1.099907
H	-3.580347	-4.006671	-0.381921
H	-3.156718	-3.355390	1.261988
H	-2.129351	-1.104798	1.446798
H	-4.246282	0.136914	-0.377088
H	-3.960532	0.531366	1.318801
H	-4.559702	-1.052480	0.880447
H	-1.324685	1.302257	1.769572
H	-2.509438	1.967912	0.660308
H	-1.805768	-0.182389	-1.981642
H	-0.101457	-0.735806	2.077756
H	0.447354	0.027686	-2.110219
H	2.192828	-1.523005	2.235757
H	2.738294	-0.782107	-1.951395
H	1.191651	2.040897	1.351027
H	0.302140	4.905657	-1.492380

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	1.732674
O2	C10	1.407935
O2	H32	0.963852
N3	C12	1.443345
N3	N4	1.336012
N3	C18	1.333914
N4	C20	1.306963
N5	C20	1.346079
N5	C18	1.310673
C6	C9	1.514986
C6	C8	1.498216
C6	C7	1.496698
C6	H21	1.087485
C7	C8	1.497166
C7	H23	1.082422
C7	H22	1.082098
C8	H25	1.083857
C8	H24	1.082275
C9	C10	1.553374
C9	C11	1.527563
C9	H26	1.094849
C10	C12	1.538605
C10	C13	1.525101
C11	H27	1.090828
C11	H29	1.090000
C11	H28	1.089626
C12	H30	1.088791
C12	H31	1.087205
C13	C14	1.394657
C13	C15	1.388730
C14	C16	1.383883
C14	H33	1.082951
C15	C17	1.388863
C15	H34	1.081078
C16	C19	1.386538
C16	H35	1.081373
C17	C19	1.382505
C17	H36	1.081445
C18	H37	1.078617
C20	H38	1.078755

Solvation input


CPCM Dielectric	-0.03680660Eh
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	-1282.17387917	Eh
Nuclear Repulsion	1730.54450283	Eh
Electronic Energy	-3012.71838200	Eh
One Electron Energy	-5189.23626028	Eh
Two Electron Energy	2176.51787828	Eh
Potential Energy	-2560.09714762	Eh
Kinetic Energy	1277.92326846	Eh
Virial Ratio	2.00332619
Dispersion correction	-0.021759608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.55986	28.02552	-1.53433
y	-7.52790	5.55743	-1.97047
z	2.19972	-1.13149	1.06823
μ [Debye]			6.90417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.17387917	Eh
Final Single Point Energy	-1282.19563878
CPCM Dielectric	-0.0368066	Eh
Nuclear Repulsion	1730.54450283	Eh
Dispersion correction	-0.021759608	Eh

Report data

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