diniconazole_Z_CONF1_water

Title:	diniconazole_Z_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438158
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_CONF1_water
Cl	-1.308931	2.753625	0.577708
Cl	-5.433672	-0.624175	0.047176
O	3.425168	-0.499619	-1.808327
N	1.257432	-1.198690	0.100360
N	1.917248	-2.308880	-0.264395
N	0.765399	-2.671985	1.619289
C	3.650955	0.887934	0.229737
C	2.785528	0.448545	-0.981096
C	2.879210	1.929580	1.039909
C	4.919881	1.537265	-0.330048
C	4.067244	-0.266644	1.143887
C	1.383268	0.008066	-0.626295
C	0.308378	0.729966	-0.933246
C	-1.092255	0.371695	-0.673049
C	0.581018	-1.435767	1.231174
C	-1.941260	1.256056	-0.010309
C	-1.633289	-0.837823	-1.106768
C	1.589575	-3.160454	0.672330
C	-3.275379	0.966054	0.219588
C	-2.961632	-1.156712	-0.888736
C	-3.771456	-0.246899	-0.227350
H	2.657548	1.343300	-1.598049
H	3.513636	2.339465	1.828014
H	2.548954	2.765522	0.418312
H	1.993549	1.512511	1.523503
H	5.535140	1.929688	0.481168
H	4.685750	2.369997	-0.996460
H	5.529493	0.825232	-0.886828
H	4.769574	0.101079	1.894795
H	4.577728	-1.063001	0.599658
H	3.234526	-0.707025	1.693432
H	0.484018	1.686194	-1.412815
H	3.340575	-1.372540	-1.399065
H	-0.005926	-0.688199	1.740317
H	-1.006634	-1.539128	-1.641584
H	1.957862	-4.173821	0.669832
H	-3.910222	1.670188	0.738845
H	-3.359585	-2.098494	-1.239519

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	1.728675
Cl2	C21	1.726460
O3	C8	1.411547
O3	H33	0.967803
N4	N5	1.341986
N4	C15	1.338836
N4	C12	1.414257
N5	C18	1.307670
N6	C18	1.347071
N6	C15	1.308765
C7	C10	1.531393
C7	C9	1.528723
C7	C8	1.551819
C7	C11	1.530365
C8	H22	1.094347
C8	C12	1.512031
C9	H23	1.091610
C9	H25	1.091881
C9	H24	1.092818
C10	H26	1.091151
C10	H27	1.091955
C10	H28	1.090239
C11	H30	1.091313
C11	H29	1.091948
C11	H31	1.090575
C12	C13	1.330694
C13	H32	1.084070
C13	C14	1.468957
C14	C16	1.393603
C14	C17	1.394189
C15	H34	1.078234
C16	C19	1.384495
C17	H35	1.081921
C17	C20	1.383374
C18	H36	1.078218
C19	C21	1.384594
C19	H37	1.080952
C20	H38	1.080911
C20	C21	1.386004

Solvation input


CPCM Dielectric	-0.02438989Eh
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	-1741.79178045	Eh
Nuclear Repulsion	1981.48293108	Eh
Electronic Energy	-3723.27471154	Eh
One Electron Energy	-6324.55753708	Eh
Two Electron Energy	2601.28282554	Eh
Potential Energy	-3478.71578717	Eh
Kinetic Energy	1736.92400671	Eh
Virial Ratio	2.00280253
Dispersion correction	-0.023068916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.50099	-43.68221	-0.18122
y	1.76903	-1.07464	0.69439
z	1.36033	-1.22972	0.13061
μ [Debye]			1.85408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.79178045	Eh
Final Single Point Energy	-1741.81484937
CPCM Dielectric	-0.02438989	Eh
Nuclear Repulsion	1981.48293108	Eh
Dispersion correction	-0.023068916	Eh

Report data

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