oxpoconazole_CONF1_water

Title:	oxpoconazole_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435714
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_CONF1_water
Cl	-5.388386	-0.789217	-0.298210
O	3.271768	1.414767	1.032177
O	1.734002	-1.437790	-1.979018
N	2.483278	-0.338956	-0.138934
N	0.499624	-1.595182	-0.084249
N	-0.680117	-2.893564	1.246720
C	2.240902	0.457160	1.106465
C	3.788101	0.025435	-0.743939
C	4.385536	0.800018	0.427076
C	0.912482	1.209442	1.125262
C	2.408657	-0.363370	2.382970
C	4.639970	-1.190893	-1.072469
C	3.637021	0.942282	-1.955866
C	0.643652	2.120854	-0.063813
C	1.623028	-1.105941	-0.815007
C	-0.659796	2.914102	0.091219
C	-1.882532	2.045615	0.009656
C	-0.813650	-1.444858	-0.461444
C	0.519466	-2.494844	0.935965
C	-2.414206	1.696336	-1.230010
C	-2.482074	1.522112	1.151543
C	-1.521666	-2.231665	0.389507
C	-3.498288	0.838437	-1.336330
C	-3.563365	0.657565	1.067590
C	-4.057883	0.318178	-0.180283
H	4.908003	0.133815	1.124776
H	5.085666	1.570057	0.105146
H	0.920114	1.811193	2.039634
H	0.096921	0.497844	1.259819
H	3.268873	-1.031240	2.339718
H	1.528635	-0.961066	2.606641
H	2.549615	0.318647	3.221616
H	4.675145	-1.889395	-0.235969
H	5.661407	-0.865726	-1.275845
H	4.285658	-1.721295	-1.953439
H	3.080149	1.846933	-1.711542
H	4.626718	1.246246	-2.299253
H	3.138359	0.446631	-2.785194
H	1.463390	2.832300	-0.175367
H	0.600802	1.551603	-0.997436
H	-0.699693	3.671228	-0.694280
H	-0.644210	3.450936	1.043131
H	-1.115319	-0.786817	-1.258121
H	1.437388	-2.854124	1.372242
H	-1.973061	2.096081	-2.135432
H	-2.098411	1.784554	2.130056
H	-2.591079	-2.359589	0.432860
H	-3.894323	0.577031	-2.308276
H	-4.007654	0.251355	1.966021

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	1.735070
O2	C9	1.408738
O2	C7	1.408976
O3	C15	1.215467
N4	C15	1.336178
N4	C8	1.483703
N4	C7	1.497854
N5	C18	1.374613
N5	C19	1.360376
N5	C15	1.426675
N6	C22	1.371543
N6	C19	1.301747
C7	C10	1.526755
C7	C11	1.526721
C8	C12	1.520877
C8	C13	1.527154
C8	C9	1.525839
C9	H26	1.097080
C9	H27	1.089395
C10	H28	1.094641
C10	C14	1.522117
C10	H29	1.090696
C11	H30	1.089905
C11	H31	1.087064
C11	H32	1.090112
C12	H33	1.090355
C12	H35	1.087645
C12	H34	1.091068
C13	H38	1.087253
C13	H37	1.090784
C13	H36	1.090043
C14	C16	1.533706
C14	H40	1.094319
C14	H39	1.091132
C16	C17	1.502001
C16	H42	1.092964
C16	H41	1.091714
C17	C21	1.391909
C17	C20	1.393357
C18	C22	1.358112
C18	H43	1.076437
C19	H44	1.077961
C20	H45	1.083602
C20	C23	1.386553
C21	C24	1.386968
C21	H46	1.083310
C22	H47	1.077909
C23	C25	1.385735
C23	H48	1.081599
C24	H49	1.081470
C24	C25	1.384528

Solvation input


CPCM Dielectric	-0.03567522Eh
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	-1513.51188644	Eh
Nuclear Repulsion	2525.36761389	Eh
Electronic Energy	-4038.87950032	Eh
One Electron Energy	-7087.85751796	Eh
Two Electron Energy	3048.97801763	Eh
Potential Energy	-3021.68224544	Eh
Kinetic Energy	1508.17035900	Eh
Virial Ratio	2.00354173
Dispersion correction	-0.033544600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.82136	-33.29764	2.52372
y	12.14213	-9.91016	2.23197
z	2.06866	-1.45665	0.61200
μ [Debye]			8.70373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51188644	Eh
Final Single Point Energy	-1513.54543104
CPCM Dielectric	-0.03567522	Eh
Nuclear Repulsion	2525.36761389	Eh
Dispersion correction	-0.033544600	Eh

Report data

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