oxpoconazole_CONF383_water

Title:	oxpoconazole_CONF383_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211853
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_CONF383_water
Cl	-6.051157	1.825062	-2.008353
O	3.015055	1.549017	-0.233450
O	1.513167	-1.269373	2.391686
N	2.324437	-0.512828	0.413065
N	1.688358	-2.756994	0.687013
N	0.639467	-4.578873	0.036803
C	2.583189	0.862635	0.922534
C	2.638804	-0.608520	-1.035098
C	2.562533	0.875238	-1.384612
C	1.340287	1.539304	1.514550
C	3.730803	0.884595	1.919993
C	4.052114	-1.131154	-1.271921
C	1.623211	-1.367420	-1.876441
C	0.069455	1.489657	0.677535
C	1.842393	-1.445009	1.235223
C	-1.123286	2.069722	1.440594
C	-2.376131	2.028343	0.614779
C	2.658801	-3.705043	0.480895
C	0.494239	-3.341904	0.419015
C	-2.761129	3.117204	-0.162253
C	-3.154294	0.874158	0.560777
C	1.987365	-4.817369	0.076291
C	-3.887896	3.065538	-0.970349
C	-4.283555	0.801057	-0.240647
C	-4.639993	1.902655	-1.002559
H	3.212750	1.130224	-2.221969
H	1.539590	1.162865	-1.651753
H	1.617653	2.583949	1.683531
H	1.141480	1.121074	2.500488
H	3.473666	0.368451	2.841924
H	3.972689	1.916139	2.177920
H	4.623386	0.419941	1.501106
H	4.798356	-0.543974	-0.736573
H	4.286361	-1.076373	-2.335550
H	4.160559	-2.171445	-0.972642
H	1.759229	-2.446530	-1.850691
H	0.597430	-1.126956	-1.594955
H	1.752328	-1.061908	-2.916182
H	0.196218	2.052165	-0.250177
H	-0.170070	0.461548	0.388436
H	-0.902651	3.099596	1.731704
H	-1.268773	1.505305	2.365304
H	3.701809	-3.522751	0.674049
H	-0.440677	-2.810664	0.508619
H	-2.175740	4.028369	-0.138774
H	-2.880312	0.012030	1.157231
H	2.404747	-5.778542	-0.176636
H	-4.172174	3.923792	-1.563878
H	-4.875909	-0.103448	-0.266540

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	1.734654
O2	C7	1.412065
O2	C9	1.408520
O3	C15	1.215173
N4	C7	1.489433
N4	C8	1.484978
N4	C15	1.333144
N5	C15	1.430233
N5	C18	1.372239
N5	C19	1.356415
N6	C22	1.369404
N6	C19	1.302793
C7	C10	1.534004
C7	C11	1.520666
C8	C9	1.526275
C8	C12	1.525345
C8	C13	1.521584
C9	H27	1.095676
C9	H26	1.090398
C10	C14	1.522522
C10	H28	1.093970
C10	H29	1.089272
C11	H31	1.090467
C11	H32	1.089988
C11	H30	1.087419
C12	H34	1.090495
C12	H33	1.090071
C12	H35	1.087903
C13	H38	1.091362
C13	H37	1.090543
C13	H36	1.087953
C14	C16	1.530152
C14	H40	1.094513
C14	H39	1.092307
C16	C17	1.501101
C16	H42	1.093079
C16	H41	1.092733
C17	C21	1.393053
C17	C20	1.391984
C18	C22	1.360809
C18	H43	1.076292
C19	H44	1.079033
C20	C23	1.387549
C20	H45	1.083260
C21	C24	1.386670
C21	H46	1.083554
C22	H47	1.077977
C23	C25	1.385274
C23	H48	1.081522
C24	C25	1.386029
C24	H49	1.081519

Solvation input


CPCM Dielectric	-0.03740033Eh
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	-1513.51111916	Eh
Nuclear Repulsion	2395.20516618	Eh
Electronic Energy	-3908.71628534	Eh
One Electron Energy	-6827.12012071	Eh
Two Electron Energy	2918.40383537	Eh
Potential Energy	-3021.68099191	Eh
Kinetic Energy	1508.16987274	Eh
Virial Ratio	2.00354154
Dispersion correction	-0.028814640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.52588	-31.28119	2.24470
y	0.48522	1.01272	1.49794
z	3.35009	-4.29177	-0.94167
μ [Debye]			7.26493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51111916	Eh
Final Single Point Energy	-1513.5399338
CPCM Dielectric	-0.03740033	Eh
Nuclear Repulsion	2395.20516618	Eh
Dispersion correction	-0.028814640	Eh

Report data

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