oxpoconazole_CONF181_water

Title:	oxpoconazole_CONF181_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435697
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_CONF181_water
Cl	-4.875524	1.510486	-2.468434
O	1.933522	1.556788	-0.329171
O	1.976345	-1.580352	2.374482
N	1.898539	-0.610073	0.321116
N	1.792401	-2.935605	0.564304
N	0.884409	-4.710991	-0.367100
C	1.817510	0.786474	0.846454
C	2.146150	-0.597451	-1.145798
C	2.699041	0.821044	-1.252901
C	0.436162	1.043113	1.441857
C	2.962775	1.134163	1.792620
C	3.187981	-1.592408	-1.633736
C	0.857344	-0.709068	-1.956064
C	0.174389	2.493468	1.828987
C	1.903087	-1.645151	1.162705
C	-1.290577	2.726104	2.215896
C	-2.231563	2.444115	1.078292
C	2.714195	-3.945828	0.683154
C	0.706668	-3.456847	-0.062817
C	-3.014285	1.293786	1.051999
C	-2.295778	3.305851	-0.015050
C	2.140940	-5.022515	0.083017
C	-3.831625	0.998243	-0.030346
C	-3.105427	3.030269	-1.105581
C	-3.866055	1.871040	-1.104250
H	3.768566	0.846004	-1.008513
H	2.565217	1.247105	-2.246601
H	0.297211	0.407929	2.318669
H	-0.302042	0.723548	0.701889
H	3.001378	2.216233	1.917522
H	3.926805	0.813638	1.396040
H	2.837584	0.692673	2.776505
H	2.793332	-2.596982	-1.772587
H	4.052053	-1.641548	-0.970833
H	3.544033	-1.258756	-2.609976
H	1.073461	-0.518315	-3.007762
H	0.417282	-1.702173	-1.897804
H	0.107067	0.013172	-1.634290
H	0.803128	2.781473	2.674460
H	0.431590	3.163526	1.005199
H	-1.404161	3.762573	2.541475
H	-1.547853	2.099026	3.072822
H	3.676602	-3.797810	1.143105
H	-0.197817	-2.890922	-0.216374
H	-2.986445	0.605394	1.888016
H	-1.701089	4.211667	-0.023098
H	2.564955	-6.004618	-0.049957
H	-4.427748	0.095793	-0.032049
H	-3.139758	3.711429	-1.944982

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	1.734942
O2	C7	1.410297
O2	C9	1.407343
O3	C15	1.215718
N4	C7	1.494286
N4	C8	1.487719
N4	C15	1.334046
N5	C15	1.426747
N5	C18	1.372727
N5	C19	1.357862
N6	C22	1.370592
N6	C19	1.302711
C7	C11	1.525696
C7	C10	1.525939
C8	C13	1.526437
C8	C9	1.526200
C8	C12	1.520998
C9	H27	1.089439
C9	H26	1.097375
C10	H29	1.092987
C10	H28	1.091588
C10	C14	1.523786
C11	H30	1.089939
C11	H31	1.090580
C11	H32	1.085641
C12	H35	1.091394
C12	H34	1.090172
C12	H33	1.088208
C13	H36	1.090487
C13	H38	1.089993
C13	H37	1.087799
C14	C16	1.532953
C14	H39	1.092284
C14	H40	1.092592
C16	C17	1.503035
C16	H41	1.092324
C16	H42	1.092584
C17	C21	1.393596
C17	C20	1.391618
C18	C22	1.359427
C18	H43	1.076890
C19	H44	1.077935
C20	C23	1.388114
C20	H45	1.083320
C21	H46	1.083615
C21	C24	1.385906
C22	H47	1.077960
C23	C25	1.384280
C23	H48	1.081564
C24	C25	1.386495
C24	H49	1.081551

Solvation input


CPCM Dielectric	-0.03695196Eh
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	-1513.51125422	Eh
Nuclear Repulsion	2426.30621584	Eh
Electronic Energy	-3939.81747005	Eh
One Electron Energy	-6889.70091127	Eh
Two Electron Energy	2949.88344122	Eh
Potential Energy	-3021.67953722	Eh
Kinetic Energy	1508.16828300	Eh
Virial Ratio	2.00354269
Dispersion correction	-0.028907206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.56617	-23.73709	1.82909
y	4.21997	-2.39391	1.82607
z	6.93638	-7.39819	-0.46182
μ [Debye]			6.67354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51125422	Eh
Final Single Point Energy	-1513.54016142
CPCM Dielectric	-0.03695196	Eh
Nuclear Repulsion	2426.30621584	Eh
Dispersion correction	-0.028907206	Eh

Report data

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