oxpoconazole_CONF44_gas

Title:	oxpoconazole_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212267
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_CONF44_gas
Cl	-5.152475	-0.971440	1.360929
O	3.022584	1.588899	0.628854
O	2.594362	-1.942615	-1.948163
N	2.606379	-0.449596	-0.238944
N	0.649439	-1.634717	-0.840165
N	-1.443612	-2.023586	-1.416649
C	1.971394	0.661817	0.539798
C	4.067968	-0.226874	-0.335187
C	4.214860	0.861422	0.726924
C	0.821949	1.331800	-0.205082
C	1.559940	0.225120	1.952276
C	4.869986	-1.466735	0.032494
C	4.492037	0.332249	-1.695005
C	0.360150	2.644014	0.423475
C	2.028512	-1.356104	-1.057765
C	-0.989636	3.104070	-0.142973
C	-2.096455	2.144976	0.197892
C	-0.000892	-2.050891	0.298597
C	-0.272956	-1.665504	-1.844660
C	-2.575714	1.229298	-0.731062
C	-2.611563	2.093964	1.491350
C	-1.286812	-2.278194	-0.083125
C	-3.521515	0.274991	-0.388981
C	-3.560449	1.152787	1.852600
C	-4.003116	0.240290	0.906683
H	4.352827	0.429906	1.728425
H	5.054263	1.527714	0.527363
H	-0.022468	0.644977	-0.234282
H	1.126548	1.513545	-1.240384
H	1.588853	1.084585	2.620826
H	2.230272	-0.533361	2.356527
H	0.546734	-0.168953	1.974085
H	5.921544	-1.200047	0.151587
H	4.809263	-2.234715	-0.734719
H	4.524739	-1.891300	0.975883
H	4.334585	-0.382586	-2.497000
H	3.948058	1.247485	-1.931200
H	5.555504	0.576490	-1.668230
H	0.255811	2.536181	1.506233
H	1.108368	3.421643	0.262666
H	-0.915503	3.218942	-1.227658
H	-1.219131	4.095509	0.255170
H	0.506382	-2.198615	1.234163
H	-0.017796	-1.401213	-2.858858
H	-2.190464	1.238219	-1.743463
H	-2.262455	2.799482	2.236756
H	-2.108230	-2.613039	0.530255
H	-3.846707	-0.452490	-1.118828
H	-3.949209	1.123387	2.861238

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	1.730796
O2	C7	1.404426
O2	C9	1.400129
O3	C15	1.207058
N4	C7	1.498294
N4	C8	1.481590
N4	C15	1.351353
N5	C15	1.423663
N5	C18	1.375831
N5	C19	1.364101
N6	C22	1.366637
N6	C19	1.296862
C7	C11	1.534631
C7	C10	1.524778
C8	C13	1.530215
C8	C9	1.527758
C8	C12	1.521735
C9	H26	1.099202
C9	H27	1.090122
C10	C14	1.526515
C10	H29	1.094377
C10	H28	1.088861
C11	H31	1.089980
C11	H30	1.089254
C11	H32	1.087362
C12	H33	1.091366
C12	H35	1.090612
C12	H34	1.087243
C13	H38	1.091482
C13	H37	1.090577
C13	H36	1.085807
C14	C16	1.534418
C14	H39	1.093105
C14	H40	1.091053
C16	C17	1.503695
C16	H41	1.093267
C16	H42	1.092766
C17	C21	1.393188
C17	C20	1.389644
C18	C22	1.360503
C18	H43	1.074445
C19	H44	1.078682
C20	C23	1.386456
C20	H45	1.083260
C21	C24	1.384449
C21	H46	1.084095
C22	H47	1.078464
C23	C25	1.382711
C23	H48	1.080581
C24	C25	1.386854
C24	H49	1.081365

Total SCF energy

	Value	Units
Total Energy	-1513.49163682	Eh
Nuclear Repulsion	2504.11525606	Eh
Electronic Energy	-4017.60689288	Eh
One Electron Energy	-7045.41113097	Eh
Two Electron Energy	3027.80423808	Eh
Potential Energy	-3021.69338556	Eh
Kinetic Energy	1508.20174873	Eh
Virial Ratio	2.00350741
Dispersion correction	-0.032217140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.30458	-32.64368	1.66091
y	12.77784	-11.56451	1.21332
z	0.72018	0.34276	1.06295
μ [Debye]			5.88503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49163682	Eh
Final Single Point Energy	-1513.52385396
Nuclear Repulsion	2504.11525606	Eh
Dispersion correction	-0.032217140	Eh

Report data

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