oxpoconazole_CONF378_water

Title:	oxpoconazole_CONF378_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435674
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF378_water
Cl	-5.921095	1.725218	-2.131616
O	3.113870	1.524213	-0.139103
O	1.391203	-1.253383	2.388308
N	2.314096	-0.513528	0.452603
N	1.549986	-2.722869	0.665994
N	1.925975	-4.808036	0.073474
C	2.612188	0.843171	0.991241
C	2.652561	-0.596607	-0.992013
C	2.655922	0.895827	-1.313234
C	1.376653	1.563440	1.550359
C	3.723091	0.804549	2.028243
C	4.042687	-1.183513	-1.212749
C	1.617048	-1.286614	-1.867561
C	0.119778	1.534421	0.691258
C	1.751303	-1.429267	1.240887
C	-1.077015	2.153838	1.416084
C	-2.316240	2.075958	0.572199
C	0.322944	-3.270379	0.385692
C	2.475594	-3.696343	0.475425
C	-2.670208	3.113695	-0.285348
C	-3.105591	0.928154	0.576266
C	0.582612	-4.550110	0.006610
C	-3.775931	3.016772	-1.117983
C	-4.214383	0.810455	-0.248079
C	-4.538514	1.860451	-1.092575
H	3.336816	1.134770	-2.130511
H	1.654495	1.237206	-1.597183
H	1.680697	2.602073	1.710349
H	1.148727	1.164565	2.537886
H	4.606525	0.298773	1.638522
H	3.407496	0.298024	2.937182
H	4.005688	1.822064	2.300741
H	4.306373	-1.105573	-2.267987
H	4.091090	-2.237654	-0.947383
H	4.803637	-0.653610	-0.639678
H	0.599540	-1.001340	-1.598511
H	1.780682	-0.966557	-2.898014
H	1.694836	-2.371383	-1.861636
H	0.277068	2.077440	-0.243208
H	-0.140372	0.508317	0.413980
H	-0.855868	3.194689	1.664149
H	-1.238548	1.630543	2.362080
H	-0.593469	-2.709079	0.457909
H	3.522139	-3.547028	0.687109
H	-2.075381	4.018733	-0.308800
H	-2.855483	0.105836	1.236103
H	-0.126788	-5.296479	-0.312415
H	-4.035415	3.834824	-1.776093
H	-4.814804	-0.088877	-0.228505

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	1.734769
O2	C7	1.411800
O2	C9	1.408250
O3	C15	1.215394
N4	C8	1.486061
N4	C7	1.489840
N4	C15	1.332931
N5	C15	1.429838
N5	C19	1.356731
N5	C18	1.372577
N6	C19	1.303651
N6	C22	1.369533
C7	C11	1.520188
C7	C10	1.535561
C8	C9	1.526615
C8	C12	1.525003
C8	C13	1.521506
C9	H26	1.090253
C9	H27	1.095455
C10	C14	1.522705
C10	H29	1.089156
C10	H28	1.093983
C11	H32	1.090620
C11	H30	1.090022
C11	H31	1.087354
C12	H35	1.090070
C12	H33	1.090473
C12	H34	1.088106
C13	H37	1.091351
C13	H38	1.087571
C13	H36	1.090455
C14	H40	1.094281
C14	C16	1.530152
C14	H39	1.092171
C16	H41	1.092618
C16	C17	1.501295
C16	H42	1.093087
C17	C20	1.391969
C17	C21	1.393035
C18	C22	1.359721
C18	H43	1.077073
C19	H44	1.078129
C20	H45	1.083265
C20	C23	1.387551
C21	H46	1.083580
C21	C24	1.386657
C22	H47	1.078004
C23	H48	1.081503
C23	C25	1.385372
C24	H49	1.081520
C24	C25	1.385903

Solvation input


CPCM Dielectric	-0.03710140Eh
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	-1513.51089850	Eh
Nuclear Repulsion	2401.85508193	Eh
Electronic Energy	-3915.36598043	Eh
One Electron Energy	-6840.30680436	Eh
Two Electron Energy	2924.94082393	Eh
Potential Energy	-3021.67906201	Eh
Kinetic Energy	1508.16816351	Eh
Virial Ratio	2.00354253
Dispersion correction	-0.028969736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.05498	-29.95196	1.10303
y	1.35633	0.41394	1.77027
z	3.97074	-4.95083	-0.98009
μ [Debye]			5.85779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5108985	Eh
Final Single Point Energy	-1513.53986824
CPCM Dielectric	-0.0371014	Eh
Nuclear Repulsion	2401.85508193	Eh
Dispersion correction	-0.028969736	Eh

Report data

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