oxpoconazole_CONF35_water

Title:	oxpoconazole_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211868
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_CONF35_water
Cl	-5.312945	-0.919519	0.063371
O	3.110561	1.586211	0.597154
O	2.277320	-2.007858	-1.848086
N	2.582235	-0.445076	-0.229070
N	0.604588	-1.705827	-0.346770
N	-0.928606	-2.597341	0.957339
C	2.055326	0.654067	0.648959
C	4.000817	-0.190001	-0.577813
C	4.314795	0.865212	0.476852
C	0.818993	1.318652	0.053553
C	1.842796	0.205637	2.093352
C	4.886860	-1.411334	-0.392446
C	4.152376	0.407084	-1.975699
C	0.365484	2.572289	0.792369
C	1.890653	-1.387613	-0.876922
C	-0.894749	3.170629	0.159216
C	-2.038101	2.194924	0.122605
C	-0.576828	-1.657342	-1.049132
C	0.332931	-2.294211	0.848113
C	-2.642735	1.768680	1.303732
C	-2.482624	1.646723	-1.076145
C	-1.508345	-2.187901	-0.215184
C	-3.652423	0.819793	1.295561
C	-3.496618	0.699888	-1.107251
C	-4.069350	0.292095	0.083817
H	4.610167	0.406844	1.428935
H	5.107111	1.545280	0.166200
H	-0.006562	0.608349	0.060181
H	1.019246	1.560212	-0.995218
H	0.884491	-0.289199	2.233971
H	1.849844	1.076879	2.747805
H	2.625938	-0.470905	2.434178
H	5.931806	-1.097467	-0.414591
H	4.753231	-2.149749	-1.179792
H	4.707874	-1.892777	0.569392
H	3.550387	1.308753	-2.093753
H	5.195649	0.679560	-2.140429
H	3.869079	-0.297094	-2.754234
H	0.158140	2.338825	1.839799
H	1.149499	3.331373	0.790287
H	-0.668166	3.507681	-0.854930
H	-1.180982	4.059290	0.726823
H	-0.645559	-1.225130	-2.032884
H	1.102053	-2.517616	1.569964
H	-2.319927	2.177832	2.253890
H	-2.027802	1.955958	-2.009333
H	-2.565556	-2.295592	-0.393865
H	-4.106292	0.498452	2.223195
H	-3.822980	0.281624	-2.049710

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	1.736363
O2	C7	1.408935
O2	C9	1.408720
O3	C15	1.215473
N4	C7	1.502226
N4	C8	1.482923
N4	C15	1.336553
N5	C15	1.426984
N5	C18	1.375284
N5	C19	1.359316
N6	C22	1.370602
N6	C19	1.302034
C7	C11	1.527262
C7	C10	1.524697
C8	C13	1.527601
C8	C9	1.524590
C8	C12	1.520226
C9	H26	1.097182
C9	H27	1.089386
C10	C14	1.524180
C10	H29	1.094702
C10	H28	1.089089
C11	H31	1.089688
C11	H32	1.089579
C11	H30	1.087651
C12	H33	1.091291
C12	H35	1.090392
C12	H34	1.087671
C13	H37	1.090778
C13	H36	1.090566
C13	H38	1.087309
C14	C16	1.532019
C14	H39	1.092981
C14	H40	1.091280
C16	C17	1.503527
C16	H42	1.092623
C16	H41	1.092445
C17	C20	1.393674
C17	C21	1.391088
C18	C22	1.358192
C18	H43	1.076708
C19	H44	1.078206
C20	C23	1.385613
C20	H45	1.083702
C21	C24	1.387677
C21	H46	1.083203
C22	H47	1.077599
C23	C25	1.385863
C23	H48	1.081555
C24	C25	1.383098
C24	H49	1.081520

Solvation input


CPCM Dielectric	-0.03699028Eh
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	-1513.51017418	Eh
Nuclear Repulsion	2504.92096771	Eh
Electronic Energy	-4018.43114189	Eh
One Electron Energy	-7047.13182734	Eh
Two Electron Energy	3028.70068545	Eh
Potential Energy	-3021.68315924	Eh
Kinetic Energy	1508.17298506	Eh
Virial Ratio	2.00353884
Dispersion correction	-0.032306770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.67822	-32.36855	2.30967
y	13.65262	-11.23087	2.42175
z	2.06793	-1.51258	0.55536
μ [Debye]			8.62262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51017418	Eh
Final Single Point Energy	-1513.54248095
CPCM Dielectric	-0.03699028	Eh
Nuclear Repulsion	2504.92096771	Eh
Dispersion correction	-0.032306770	Eh

Report data

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