cyproconazole_RS_CONF5_water

Title:	cyproconazole_RS_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210267
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_RS_CONF5_water
Cl	-4.570736	-1.423061	0.408271
O	1.552725	0.200910	-1.747747
N	0.599740	2.121538	0.229931
N	-0.377530	2.323063	1.117975
N	-0.698602	3.598089	-0.699161
C	3.670508	-0.967100	-0.040633
C	4.367902	-0.367650	1.142787
C	4.653106	-1.781894	0.742041
C	2.205000	-1.337660	0.018456
C	1.283303	-0.168729	-0.413128
C	1.945544	-2.586881	-0.820502
C	1.590224	1.086660	0.419881
C	-0.188154	-0.520874	-0.226413
C	-0.646015	-1.042030	0.982024
C	-1.120440	-0.268316	-1.225967
C	-1.986124	-1.322928	1.185488
C	-2.468494	-0.544326	-1.040502
C	0.387120	2.876905	-0.847615
C	-2.890553	-1.072411	0.165472
C	-1.122672	3.213712	0.518559
H	4.014964	-0.629323	-1.012947
H	3.793992	-0.208870	2.048086
H	5.126357	0.383718	0.963668
H	5.610582	-2.008077	0.290841
H	4.263482	-2.572328	1.373063
H	1.969284	-1.582158	1.059458
H	2.221358	-2.446408	-1.868282
H	0.902007	-2.901708	-0.786572
H	2.547445	-3.416032	-0.449191
H	2.568734	1.484913	0.155220
H	1.604989	0.848882	1.480828
H	1.336790	-0.534319	-2.332918
H	0.039639	-1.232403	1.797633
H	-0.815827	0.155686	-2.172900
H	-2.317412	-1.729827	2.130992
H	-3.175104	-0.343268	-1.834214
H	1.047148	2.890594	-1.698960
H	-2.009237	3.612290	0.986450

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	1.733471
O2	C10	1.410826
O2	H32	0.964165
N3	C12	1.445030
N3	N4	1.335774
N3	C18	1.333001
N4	C20	1.306825
N5	C20	1.345520
N5	C18	1.311845
C6	C9	1.512785
C6	C7	1.498727
C6	C8	1.497320
C6	H21	1.085421
C7	C8	1.497339
C7	H22	1.083582
C7	H23	1.082539
C8	H25	1.083873
C8	H24	1.082359
C9	C10	1.549900
C9	C11	1.526997
C9	H26	1.095001
C10	C12	1.537565
C10	C13	1.524485
C11	H27	1.092542
C11	H28	1.090521
C11	H29	1.089793
C12	H30	1.089097
C12	H31	1.087366
C13	C14	1.393399
C13	C15	1.389982
C14	C16	1.384266
C14	H33	1.082396
C15	C17	1.388463
C15	H34	1.081318
C16	C19	1.386068
C16	H35	1.081340
C17	C19	1.382527
C17	H36	1.081527
C18	H37	1.077317
C20	H38	1.078788

Solvation input


CPCM Dielectric	-0.03110769Eh
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	-1282.17526451	Eh
Nuclear Repulsion	1727.28807614	Eh
Electronic Energy	-3009.46334065	Eh
One Electron Energy	-5183.00152858	Eh
Two Electron Energy	2173.53818793	Eh
Potential Energy	-2560.10075975	Eh
Kinetic Energy	1277.92549525	Eh
Virial Ratio	2.00332552
Dispersion correction	-0.021710873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.03612	-30.88072	2.15540
y	-7.50075	5.86316	-1.63759
z	-0.57917	0.39723	-0.18194
μ [Debye]			6.89597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.17526451	Eh
Final Single Point Energy	-1282.19697538
CPCM Dielectric	-0.03110769	Eh
Nuclear Repulsion	1727.28807614	Eh
Dispersion correction	-0.021710873	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License