oxpoconazole_CONF390_gas

Title:	oxpoconazole_CONF390_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212274
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_CONF390_gas
Cl	-6.309144	1.805056	-1.818798
O	2.881807	1.662320	-0.107718
O	2.099265	-1.512029	2.400494
N	2.425070	-0.480805	0.401762
N	1.817036	-2.744986	0.514958
N	0.644466	-4.240157	-0.604965
C	2.570845	0.870449	1.009544
C	2.974966	-0.492847	-0.977215
C	3.664244	0.879613	-0.960718
C	1.267006	1.387950	1.610449
C	3.709049	0.942556	2.029016
C	4.001908	-1.591043	-1.223424
C	1.902018	-0.502220	-2.064253
C	0.067784	1.357891	0.674285
C	2.132965	-1.532902	1.195066
C	-1.170138	1.948196	1.334291
C	-2.435829	1.894481	0.515959
C	2.389376	-3.966318	0.775667
C	0.752446	-2.983087	-0.305462
C	-3.649353	2.229113	1.114974
C	-2.457420	1.531653	-0.825469
C	1.668630	-4.863508	0.050468
C	-4.839428	2.207004	0.410494
C	-3.641538	1.501836	-1.549366
C	-4.828576	1.840741	-0.926954
H	4.699913	0.791494	-0.604416
H	3.687436	1.343916	-1.946897
H	1.454751	2.417008	1.932524
H	1.049211	0.822268	2.517819
H	4.634890	0.521432	1.635112
H	3.467343	0.413244	2.945162
H	3.894630	1.988942	2.272100
H	3.550962	-2.570622	-1.368038
H	4.719384	-1.657276	-0.404341
H	4.560301	-1.359457	-2.132384
H	1.409183	-1.466867	-2.152116
H	1.146458	0.262559	-1.886256
H	2.363392	-0.296243	-3.031244
H	0.302327	1.912949	-0.236640
H	-0.144341	0.327821	0.373804
H	-0.969704	2.991656	1.600584
H	-1.350013	1.433738	2.283595
H	3.240464	-4.072881	1.425417
H	0.071442	-2.201259	-0.603278
H	-3.666420	2.512411	2.160985
H	-1.541332	1.262771	-1.334600
H	1.826994	-5.926772	-0.030683
H	-5.769478	2.468451	0.896045
H	-3.636136	1.214354	-2.591730

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	1.728797
O2	C7	1.404290
O2	C9	1.397300
O3	C15	1.206080
N4	C7	1.488804
N4	C8	1.484624
N4	C15	1.349654
N5	C15	1.425309
N5	C18	1.373752
N5	C19	1.364966
N6	C22	1.366408
N6	C19	1.296760
C7	C11	1.529716
C7	C10	1.526070
C8	C9	1.535911
C8	C13	1.527402
C8	C12	1.523569
C9	H26	1.098784
C9	H27	1.090259
C10	C14	1.521657
C10	H28	1.094505
C10	H29	1.091215
C11	H30	1.090728
C11	H32	1.090162
C11	H31	1.085319
C12	H35	1.091624
C12	H34	1.090897
C12	H33	1.088044
C13	H38	1.091038
C13	H37	1.089698
C13	H36	1.086807
C14	C16	1.522011
C14	H40	1.093769
C14	H39	1.092192
C16	C17	1.508153
C16	H41	1.095397
C16	H42	1.094623
C17	C20	1.394072
C17	C21	1.389798
C18	C22	1.360271
C18	H43	1.076049
C19	H44	1.078757
C20	C23	1.383134
C20	H45	1.083830
C21	C24	1.388183
C21	H46	1.082002
C22	H47	1.078051
C23	C25	1.386735
C23	H48	1.081253
C24	C25	1.382502
C24	H49	1.081294

Total SCF energy

	Value	Units
Total Energy	-1513.49228074	Eh
Nuclear Repulsion	2382.16437753	Eh
Electronic Energy	-3895.65665827	Eh
One Electron Energy	-6800.92861743	Eh
Two Electron Energy	2905.27195916	Eh
Potential Energy	-3021.68725143	Eh
Kinetic Energy	1508.19497070	Eh
Virial Ratio	2.00351235
Dispersion correction	-0.028495681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.61990	-33.73495	1.88495
y	0.65850	0.24555	0.90405
z	4.03408	-4.18777	-0.15368
μ [Debye]			5.32807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49228074	Eh
Final Single Point Energy	-1513.52077642
Nuclear Repulsion	2382.16437753	Eh
Dispersion correction	-0.028495681	Eh

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