diniconazole_E_CONF2_water

Title:	diniconazole_E_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438175
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_E_CONF2_water
Cl	1.061805	-0.031759	2.583069
Cl	5.499618	0.232089	-0.398008
O	-1.864053	1.648707	1.169108
N	-2.604225	-1.008563	0.113849
N	-3.599579	-0.492759	0.849911
N	-4.341960	-2.229705	-0.349763
C	-1.644939	1.693590	-1.294863
C	-1.219245	1.064610	0.060009
C	-1.276641	3.178909	-1.235736
C	-3.140439	1.575806	-1.592387
C	-0.852389	1.037141	-2.424862
C	-1.304525	-0.445551	0.109761
C	-0.270201	-1.281752	0.121936
C	1.144925	-0.879449	0.014494
C	-3.070833	-2.039301	-0.600600
C	1.851200	-0.314076	1.073206
C	1.837966	-1.112788	-1.171113
C	-4.614275	-1.256630	0.539593
C	3.188629	0.033729	0.959540
C	3.172778	-0.777393	-1.314099
C	3.834221	-0.200954	-0.241810
H	-0.159375	1.308551	0.170614
H	-1.487310	3.662205	-2.191507
H	-1.841775	3.709539	-0.469303
H	-0.213680	3.319671	-1.025940
H	-3.373601	2.137822	-2.499057
H	-3.758265	1.992057	-0.795480
H	-3.462455	0.549922	-1.775564
H	-1.115404	-0.013778	-2.562307
H	0.224603	1.092340	-2.251087
H	-1.054356	1.544509	-3.369923
H	-0.451898	-2.350666	0.176796
H	-2.748019	1.260287	1.246398
H	-2.463543	-2.599228	-1.293363
H	1.315610	-1.562012	-2.005361
H	-5.589103	-1.105077	0.974632
H	3.713199	0.475460	1.795121
H	3.684243	-0.962589	-2.247978

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	1.727001
Cl2	C21	1.727852
O3	C8	1.409627
O3	H33	0.968628
N4	C12	1.416411
N4	N5	1.341108
N4	C15	1.338126
N5	C18	1.307442
N6	C15	1.309556
N6	C18	1.346100
C7	C8	1.553225
C7	C9	1.531441
C7	C10	1.529351
C7	C11	1.528384
C8	C12	1.513385
C8	H22	1.093190
C9	H24	1.090121
C9	H23	1.091538
C9	H25	1.092572
C10	H26	1.091914
C10	H27	1.090887
C10	H28	1.090727
C11	H29	1.092016
C11	H31	1.091491
C11	H30	1.092317
C12	C13	1.330115
C13	C14	1.475118
C13	H32	1.085634
C14	C16	1.392603
C14	C17	1.392988
C15	H34	1.078072
C16	C19	1.386580
C17	C20	1.383712
C17	H35	1.081956
C18	H36	1.078201
C19	H37	1.080970
C19	C21	1.383874
C20	C21	1.385494
C20	H38	1.080752

Solvation input


CPCM Dielectric	-0.02766357Eh
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	-1741.78895608	Eh
Nuclear Repulsion	1990.17006338	Eh
Electronic Energy	-3731.95901945	Eh
One Electron Energy	-6342.36921021	Eh
Two Electron Energy	2610.41019076	Eh
Potential Energy	-3478.71246895	Eh
Kinetic Energy	1736.92351287	Eh
Virial Ratio	2.00280118
Dispersion correction	-0.023184315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.82880	27.40147	0.57267
y	11.54223	-12.37467	-0.83244
z	-20.01539	18.34081	-1.67458
μ [Debye]			4.97123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.78895608	Eh
Final Single Point Energy	-1741.81214039
CPCM Dielectric	-0.02766357	Eh
Nuclear Repulsion	1990.17006338	Eh
Dispersion correction	-0.023184315	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License