oxpoconazole_CONF7_water

Title:	oxpoconazole_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211824
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF7_water
Cl	-5.477867	-0.687658	-0.259923
O	3.268620	1.433207	1.032846
O	1.748497	-1.427961	-1.970307
N	2.491709	-0.333282	-0.125966
N	0.512710	-1.605433	-0.080628
N	-1.568325	-2.256341	0.235716
C	2.241868	0.471767	1.111542
C	3.802395	0.023791	-0.722680
C	4.388528	0.813841	0.444592
C	0.910369	1.217408	1.113950
C	2.406129	-0.335907	2.396227
C	4.656255	-1.197943	-1.025743
C	3.668961	0.926288	-1.947570
C	0.642582	2.102954	-0.094392
C	1.632811	-1.100091	-0.805186
C	-0.656525	2.904302	0.044584
C	-1.884469	2.041493	-0.017328
C	0.541854	-2.508774	0.957790
C	-0.784387	-1.513295	-0.487552
C	-2.429574	1.682307	-1.248040
C	-2.483915	1.542675	1.135845
C	-0.749940	-2.889961	1.134452
C	-3.533828	0.848138	-1.333638
C	-3.586319	0.703862	1.071676
C	-4.100338	0.361364	-0.166897
H	4.906219	0.157377	1.154649
H	5.089765	1.581373	0.119797
H	0.913508	1.837704	2.015747
H	0.099118	0.503495	1.262132
H	3.270559	-0.998842	2.364154
H	1.527610	-0.937131	2.614367
H	2.536926	0.353932	3.230035
H	4.307259	-1.742528	-1.900617
H	4.684811	-1.882928	-0.178001
H	5.679373	-0.877370	-1.227483
H	3.188233	0.419368	-2.780655
H	3.103649	1.830987	-1.723753
H	4.663815	1.230760	-2.275150
H	1.465432	2.807907	-0.223014
H	0.594413	1.513932	-1.015246
H	-0.693684	3.644312	-0.757179
H	-0.637423	3.461993	0.984338
H	1.455197	-2.826557	1.429215
H	-1.087225	-0.878585	-1.305360
H	-1.987678	2.060663	-2.162309
H	-2.088554	1.812162	2.107885
H	-1.132735	-3.592000	1.857875
H	-3.944439	0.584402	-2.298884
H	-4.034145	0.323195	1.979380

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	C25	1.733980
O2	C7	1.408822
O2	C9	1.408492
O3	C15	1.215890
N4	C7	1.497314
N4	C8	1.483734
N4	C15	1.336803
N5	C15	1.426528
N5	C18	1.376658
N5	C19	1.362548
N6	C22	1.370750
N6	C19	1.299920
C7	C11	1.526347
C7	C10	1.526065
C8	C13	1.527305
C8	C9	1.526517
C8	C12	1.521038
C9	H26	1.096873
C9	H27	1.089188
C10	C14	1.521838
C10	H28	1.094539
C10	H29	1.090760
C11	H32	1.090056
C11	H30	1.089840
C11	H31	1.086670
C12	H35	1.090980
C12	H34	1.090269
C12	H33	1.088014
C13	H38	1.090755
C13	H37	1.090024
C13	H36	1.087243
C14	C16	1.532694
C14	H40	1.094184
C14	H39	1.091139
C16	C17	1.502038
C16	H42	1.092942
C16	H41	1.091705
C17	C20	1.393128
C17	C21	1.392107
C18	C22	1.358398
C18	H43	1.075836
C19	H44	1.078600
C20	C23	1.386558
C20	H45	1.083657
C21	C24	1.386730
C21	H46	1.083418
C22	H47	1.078300
C23	C25	1.385340
C23	H48	1.081600
C24	C25	1.384046
C24	H49	1.081380

Solvation input


CPCM Dielectric	-0.03580008Eh
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	-1513.50935122	Eh
Nuclear Repulsion	2518.28930644	Eh
Electronic Energy	-4031.79865766	Eh
One Electron Energy	-7074.40594805	Eh
Two Electron Energy	3042.60729039	Eh
Potential Energy	-3021.67951369	Eh
Kinetic Energy	1508.17016247	Eh
Virial Ratio	2.00354018
Dispersion correction	-0.032841004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.66299	-34.46424	3.19875
y	10.60945	-9.07527	1.53418
z	3.50747	-2.09265	1.41483
μ [Debye]			9.70803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50935122	Eh
Final Single Point Energy	-1513.54219222
CPCM Dielectric	-0.03580008	Eh
Nuclear Repulsion	2518.28930644	Eh
Dispersion correction	-0.032841004	Eh

Report data

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