oxpoconazole_CONF6_gas

Title:	oxpoconazole_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435839
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_CONF6_gas
Cl	-4.568432	-1.229472	0.388416
O	3.351243	1.624030	0.429848
O	0.287140	-0.807713	1.728746
N	1.877572	-0.058741	0.277696
N	0.337541	-1.719218	-0.342087
N	-0.689818	-2.367238	-2.185585
C	2.234899	1.119392	1.113668
C	3.030851	-0.456559	-0.571034
C	4.083164	0.517598	-0.009620
C	1.130386	2.169331	1.102864
C	2.618240	0.757506	2.551977
C	3.461907	-1.900633	-0.347144
C	2.851540	-0.179909	-2.063285
C	0.756926	2.713988	-0.271502
C	0.831662	-0.837309	0.653593
C	-0.662824	3.296970	-0.303696
C	-1.705723	2.226121	-0.138488
C	-0.158265	-2.979265	-0.093928
C	-0.043249	-1.400882	-1.615312
C	-2.013245	1.377926	-1.198904
C	-2.331793	1.993456	1.081270
C	-0.757168	-3.365509	-1.250147
C	-2.890605	0.316642	-1.050744
C	-3.215144	0.938532	1.250858
C	-3.483360	0.099567	0.182899
H	4.652442	0.050619	0.805245
H	4.793440	0.842226	-0.770092
H	1.447142	2.992409	1.750239
H	0.259615	1.727784	1.589976
H	3.285669	-0.103455	2.601693
H	1.745739	0.527229	3.155231
H	3.133576	1.608894	2.997823
H	3.559112	-2.128602	0.715275
H	4.435029	-2.067511	-0.812311
H	2.769489	-2.614985	-0.790024
H	3.817194	-0.271368	-2.563080
H	2.184010	-0.889677	-2.545009
H	2.483003	0.830531	-2.241313
H	1.473574	3.476992	-0.579372
H	0.814192	1.920410	-1.021003
H	-0.812629	3.815375	-1.254002
H	-0.772214	4.054231	0.477380
H	-0.034771	-3.465308	0.857764
H	0.138951	-0.426515	-2.035657
H	-1.554479	1.544659	-2.167443
H	-2.122854	2.641908	1.923820
H	-1.240083	-4.305829	-1.462089
H	-3.096613	-0.345194	-1.880487
H	-3.682861	0.765155	2.210041

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	1.727994
O2	C9	1.397509
O2	C7	1.403030
O3	C15	1.205543
N4	C15	1.356980
N4	C8	1.486154
N4	C7	1.488129
N5	C18	1.376635
N5	C19	1.366543
N5	C15	1.418907
N6	C19	1.295032
N6	C22	1.369717
C7	C10	1.523955
C7	C11	1.531876
C8	C9	1.539977
C8	C12	1.523577
C8	C13	1.528235
C9	H27	1.090043
C9	H26	1.098249
C10	C14	1.524797
C10	H28	1.094023
C10	H29	1.091093
C11	H32	1.090510
C11	H31	1.085450
C11	H30	1.090499
C12	H33	1.090941
C12	H34	1.091419
C12	H35	1.088983
C13	H37	1.086934
C13	H36	1.091168
C13	H38	1.090185
C14	H39	1.091120
C14	H40	1.093068
C14	C16	1.535120
C16	H42	1.093385
C16	H41	1.092825
C16	C17	1.503878
C17	C20	1.392295
C17	C21	1.390650
C18	H43	1.075735
C18	C22	1.358202
C19	H44	1.076698
C20	C23	1.384932
C20	H45	1.084589
C21	H46	1.083529
C21	C24	1.386338
C22	H47	1.078113
C23	H48	1.081175
C23	C25	1.385769
C24	H49	1.081134
C24	C25	1.384319

Total SCF energy

	Value	Units
Total Energy	-1513.49056055	Eh
Nuclear Repulsion	2572.35836093	Eh
Electronic Energy	-4085.84892148	Eh
One Electron Energy	-7182.22267611	Eh
Two Electron Energy	3096.37375463	Eh
Potential Energy	-3021.68855283	Eh
Kinetic Energy	1508.19799228	Eh
Virial Ratio	2.00350920
Dispersion correction	-0.033937422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.72117	-30.77792	1.94324
y	11.27067	-10.66945	0.60123
z	-1.71043	1.86386	0.15343
μ [Debye]			5.18502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49056055	Eh
Final Single Point Energy	-1513.52449798
Nuclear Repulsion	2572.35836093	Eh
Dispersion correction	-0.033937422	Eh

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