oxpoconazole_CONF396_water

Title:	oxpoconazole_CONF396_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211845
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_CONF396_water
Cl	-4.885673	4.993753	0.803831
O	1.529939	1.147421	0.804203
O	0.628217	-2.881226	0.823395
N	1.834402	-1.036940	0.287042
N	2.496482	-3.168441	-0.434804
N	4.257092	-4.422554	-0.846499
C	0.999812	-0.123990	1.115172
C	2.830275	-0.273412	-0.508977
C	2.165978	1.100374	-0.450829
C	-0.500076	-0.172493	0.788277
C	1.224994	-0.359225	2.600430
C	4.194227	-0.218593	0.172820
C	2.959896	-0.706382	-1.961915
C	-0.896853	-0.230232	-0.680424
C	1.573114	-2.344267	0.279093
C	-2.418392	-0.241149	-0.865400
C	-3.063278	1.050608	-0.449598
C	2.198395	-3.891326	-1.563209
C	3.741050	-3.539216	-0.039402
C	-3.722576	1.178555	0.769432
C	-2.981213	2.172916	-1.271957
C	3.306487	-4.640024	-1.808727
C	-4.284909	2.384750	1.164737
C	-3.536296	3.386302	-0.897053
C	-4.185348	3.480789	0.324486
H	2.895768	1.908064	-0.507337
H	1.456696	1.230105	-1.275504
H	-0.922410	0.724508	1.250423
H	-0.954188	-1.015320	1.309407
H	0.685924	0.392769	3.177842
H	2.283081	-0.289883	2.852899
H	0.858314	-1.334816	2.911663
H	4.121389	0.117338	1.207406
H	4.836190	0.482528	-0.361426
H	4.698746	-1.182301	0.162473
H	1.988805	-0.911693	-2.413761
H	3.413529	0.113139	-2.521909
H	3.603605	-1.572715	-2.098388
H	-0.489681	0.616966	-1.235695
H	-0.495666	-1.130969	-1.150805
H	-2.848760	-1.071308	-0.300061
H	-2.637923	-0.432878	-1.917901
H	1.262381	-3.788837	-2.086106
H	4.192828	-3.171044	0.867612
H	-3.803880	0.323351	1.429307
H	-2.477696	2.103497	-2.229033
H	3.469280	-5.323520	-2.626287
H	-4.794083	2.461998	2.115741
H	-3.465301	4.243728	-1.552472

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	1.734730
O2	C7	1.412169
O2	C9	1.407787
O3	C15	1.215492
N4	C7	1.488562
N4	C8	1.486063
N4	C15	1.333206
N5	C15	1.428818
N5	C18	1.372850
N5	C19	1.357485
N6	C22	1.369973
N6	C19	1.303070
C7	C10	1.535864
C7	C11	1.520537
C8	C9	1.527076
C8	C12	1.525850
C8	C13	1.521609
C9	H27	1.095445
C9	H26	1.090023
C10	C14	1.522448
C10	H28	1.093872
C10	H29	1.090024
C11	H30	1.090640
C11	H31	1.089999
C11	H32	1.087703
C12	H34	1.090461
C12	H33	1.090194
C12	H35	1.087833
C13	H37	1.091325
C13	H36	1.090566
C13	H38	1.087897
C14	C16	1.532781
C14	H40	1.092491
C14	H39	1.091723
C16	C17	1.502466
C16	H41	1.092698
C16	H42	1.092114
C17	C21	1.393766
C17	C20	1.391790
C18	C22	1.359667
C18	H43	1.077055
C19	H44	1.078113
C20	C23	1.388305
C20	H45	1.083245
C21	C24	1.385993
C21	H46	1.083671
C22	H47	1.077995
C23	C25	1.384643
C23	H48	1.081496
C24	C25	1.386490
C24	H49	1.081570

Solvation input


CPCM Dielectric	-0.03795497Eh
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	-1513.51014627	Eh
Nuclear Repulsion	2391.17029903	Eh
Electronic Energy	-3904.68044530	Eh
One Electron Energy	-6819.11189321	Eh
Two Electron Energy	2914.43144791	Eh
Potential Energy	-3021.67755063	Eh
Kinetic Energy	1508.16740436	Eh
Virial Ratio	2.00354254
Dispersion correction	-0.029326706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.82926	-22.35899	0.47027
y	-12.76583	13.92821	1.16238
z	-5.51767	4.33728	-1.18039
μ [Debye]			4.37721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51014627	Eh
Final Single Point Energy	-1513.53947297
CPCM Dielectric	-0.03795497	Eh
Nuclear Repulsion	2391.17029903	Eh
Dispersion correction	-0.029326706	Eh

Report data

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