oxpoconazole_CONF382_gas

Title:	oxpoconazole_CONF382_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212282
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_CONF382_gas
Cl	-6.059301	1.791879	-1.952509
O	3.085418	1.530908	-0.209154
O	1.265197	-1.201786	2.280238
N	2.319791	-0.514913	0.392743
N	1.630036	-2.750141	0.663859
N	0.653004	-4.644812	0.102973
C	2.600046	0.847550	0.922385
C	2.650808	-0.595066	-1.048037
C	2.621078	0.900803	-1.367767
C	1.371748	1.571028	1.495562
C	3.715783	0.812525	1.957334
C	4.057067	-1.139587	-1.295769
C	1.622121	-1.319912	-1.905718
C	0.099217	1.542271	0.659974
C	1.724584	-1.425485	1.187152
C	-1.089167	2.131460	1.423246
C	-2.352683	2.070161	0.614484
C	2.637313	-3.656518	0.437813
C	0.457895	-3.415836	0.470647
C	-2.735009	3.124840	-0.207270
C	-3.146203	0.926936	0.623386
C	2.007166	-4.812281	0.088127
C	-3.870584	3.049104	-0.998442
C	-4.284615	0.831393	-0.160342
C	-4.639838	1.897594	-0.970861
H	3.283691	1.155600	-2.196655
H	1.605612	1.216855	-1.637707
H	1.682243	2.610719	1.638579
H	1.158273	1.176164	2.487373
H	4.604064	0.326717	1.554583
H	3.402482	0.282399	2.854273
H	3.986971	1.828563	2.244574
H	4.309729	-1.038370	-2.352271
H	4.135249	-2.195870	-1.052800
H	4.805418	-0.592620	-0.722738
H	1.702101	-2.403398	-1.854761
H	0.604323	-1.028280	-1.644174
H	1.782611	-1.039237	-2.948489
H	0.230896	2.104833	-0.267422
H	-0.154137	0.519230	0.368702
H	-0.870268	3.166536	1.699665
H	-1.219729	1.582558	2.359675
H	3.674612	-3.421927	0.596966
H	-0.499085	-2.934548	0.600431
H	-2.138237	4.029058	-0.229916
H	-2.874084	0.093376	1.260451
H	2.457988	-5.760552	-0.156826
H	-4.157141	3.879720	-1.628582
H	-4.893041	-0.062202	-0.138273

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	1.729070
O2	C7	1.408171
O2	C9	1.398223
O3	C15	1.206613
N4	C7	1.488412
N4	C8	1.480488
N4	C15	1.347033
N5	C15	1.427406
N5	C18	1.373762
N5	C19	1.361762
N6	C22	1.364559
N6	C19	1.297549
C7	C10	1.536447
C7	C11	1.522240
C8	C9	1.529946
C8	C12	1.528214
C8	C13	1.522897
C9	H27	1.097236
C9	H26	1.091344
C10	C14	1.522619
C10	H28	1.094449
C10	H29	1.088659
C11	H32	1.090130
C11	H30	1.089615
C11	H31	1.087975
C12	H33	1.090999
C12	H35	1.089755
C12	H34	1.086683
C13	H38	1.091745
C13	H37	1.090581
C13	H36	1.087628
C14	C16	1.530354
C14	H40	1.093453
C14	H39	1.092648
C16	C17	1.501441
C16	H41	1.093484
C16	H42	1.093270
C17	C21	1.391660
C17	C20	1.390612
C18	C22	1.362040
C18	H43	1.075338
C19	H44	1.079024
C20	C23	1.386081
C20	H45	1.083633
C21	C24	1.385402
C21	H46	1.083846
C22	H47	1.078175
C23	C25	1.385095
C23	H48	1.081256
C24	C25	1.385608
C24	H49	1.081287

Total SCF energy

	Value	Units
Total Energy	-1513.49218442	Eh
Nuclear Repulsion	2395.86863475	Eh
Electronic Energy	-3909.36081917	Eh
One Electron Energy	-6828.28907384	Eh
Two Electron Energy	2918.92825467	Eh
Potential Energy	-3021.69262675	Eh
Kinetic Energy	1508.20044233	Eh
Virial Ratio	2.00350865
Dispersion correction	-0.028737743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.93093	-32.31358	1.61735
y	0.73863	0.28468	1.02331
z	3.19865	-3.73584	-0.53719
μ [Debye]			5.05271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49218442	Eh
Final Single Point Energy	-1513.52092216
Nuclear Repulsion	2395.86863475	Eh
Dispersion correction	-0.028737743	Eh

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