oxpoconazole_CONF343_water

Title:	oxpoconazole_CONF343_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211869
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_CONF343_water
Cl	-5.898554	2.520256	-2.211911
O	2.879529	1.432139	0.879806
O	1.966547	-2.145734	-1.570733
N	2.632704	-0.610142	-0.038874
N	1.425169	-2.524886	0.597926
N	-0.158473	-3.662094	1.620776
C	2.479668	0.133447	1.253347
C	3.367180	0.217088	-1.028775
C	3.888562	1.305546	-0.095522
C	1.045574	0.232387	1.767345
C	3.410628	-0.389650	2.342449
C	4.522795	-0.523625	-1.682956
C	2.433981	0.827903	-2.072053
C	0.015406	0.712189	0.755474
C	2.031177	-1.736389	-0.428618
C	-1.382035	0.713631	1.355862
C	-2.482802	1.175292	0.435605
C	2.048478	-3.255614	1.579929
C	0.101394	-2.825190	0.657482
C	-3.793673	1.218739	0.913181
C	-2.259871	1.562340	-0.881814
C	1.052193	-3.946559	2.195834
C	-4.846336	1.628993	0.113286
C	-3.302579	1.977025	-1.701705
C	-4.589363	2.006546	-1.196788
H	4.850992	1.025006	0.349812
H	4.014645	2.262216	-0.601552
H	1.075672	0.930768	2.608770
H	0.741619	-0.720412	2.203062
H	3.055225	-1.321868	2.772857
H	3.453068	0.340770	3.150894
H	4.424812	-0.552685	1.978046
H	4.190553	-1.238763	-2.431654
H	5.129629	-1.048486	-0.944258
H	5.167216	0.199876	-2.185013
H	1.641286	1.415702	-1.607851
H	3.006514	1.497445	-2.715511
H	1.975237	0.074235	-2.707093
H	0.274565	1.717962	0.418008
H	0.022090	0.079103	-0.136845
H	-1.390286	1.342261	2.251546
H	-1.625106	-0.294747	1.707859
H	3.115987	-3.254275	1.716563
H	-0.618573	-2.399056	-0.023625
H	-3.999988	0.924173	1.935223
H	-1.262510	1.549626	-1.300940
H	1.145457	-4.637483	3.017873
H	-5.853078	1.652951	0.507600
H	-3.102291	2.272209	-2.722634

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	1.734461
O2	C7	1.409263
O2	C9	1.409056
O3	C15	1.214976
N4	C7	1.498726
N4	C8	1.484476
N4	C15	1.334978
N5	C15	1.429254
N5	C18	1.373611
N5	C19	1.358716
N6	C22	1.370155
N6	C19	1.302257
C7	C10	1.526633
C7	C11	1.525274
C8	C13	1.527215
C8	C9	1.525628
C8	C12	1.520544
C9	H26	1.096949
C9	H27	1.089578
C10	C14	1.521624
C10	H28	1.093909
C10	H29	1.090900
C11	H31	1.090366
C11	H32	1.089926
C11	H30	1.086551
C12	H35	1.091235
C12	H34	1.090597
C12	H33	1.087362
C13	H37	1.090926
C13	H36	1.090576
C13	H38	1.087077
C14	C16	1.520957
C14	H40	1.094110
C14	H39	1.092074
C16	C17	1.507213
C16	H42	1.095359
C16	H41	1.094300
C17	C20	1.395833
C17	C21	1.391078
C18	C22	1.359900
C18	H43	1.076218
C19	H44	1.078819
C20	C23	1.384283
C20	H45	1.083469
C21	C24	1.389757
C21	H46	1.081923
C22	H47	1.077879
C23	C25	1.387399
C23	H48	1.081474
C24	C25	1.382616
C24	H49	1.081455

Solvation input


CPCM Dielectric	-0.03715343Eh
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	-1513.51125033	Eh
Nuclear Repulsion	2412.52899325	Eh
Electronic Energy	-3926.04024358	Eh
One Electron Energy	-6861.88231617	Eh
Two Electron Energy	2935.84207259	Eh
Potential Energy	-3021.67006937	Eh
Kinetic Energy	1508.15881904	Eh
Virial Ratio	2.00354898
Dispersion correction	-0.029628112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.76267	-32.76268	2.99999
y	-1.54927	3.00789	1.45862
z	9.77672	-8.54096	1.23575
μ [Debye]			9.04201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51125033	Eh
Final Single Point Energy	-1513.54087844
CPCM Dielectric	-0.03715343	Eh
Nuclear Repulsion	2412.52899325	Eh
Dispersion correction	-0.029628112	Eh

Report data

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