oxpoconazole_CONF378_gas

Title:	oxpoconazole_CONF378_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212287
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_CONF378_gas
Cl	-5.989265	1.821541	-2.067805
O	3.124322	1.507645	-0.131494
O	1.195671	-1.211659	2.288685
N	2.305351	-0.528953	0.431121
N	1.549873	-2.745778	0.652779
N	2.053627	-4.818041	0.093805
C	2.598018	0.822932	0.980617
C	2.670263	-0.602142	-1.002227
C	2.680465	0.896881	-1.308007
C	1.367700	1.563162	1.528744
C	3.685328	0.757730	2.043838
C	4.070252	-1.174518	-1.220262
C	1.647724	-1.294639	-1.893618
C	0.113291	1.552228	0.665669
C	1.668502	-1.432483	1.200805
C	-1.081985	2.165650	1.398441
C	-2.330509	2.105398	0.566564
C	0.359128	-3.390199	0.427760
C	2.533966	-3.668031	0.456369
C	-2.668866	3.137422	-0.302061
C	-3.153028	0.983519	0.601144
C	0.698515	-4.656122	0.060302
C	-3.789302	3.059830	-1.114232
C	-4.277366	0.886673	-0.202623
C	-4.588325	1.929602	-1.060122
H	3.371242	1.144612	-2.115378
H	1.679857	1.235745	-1.603606
H	1.689783	2.598010	1.679970
H	1.127397	1.170130	2.515172
H	4.577441	0.266327	1.657154
H	3.340714	0.218205	2.923417
H	3.961766	1.765552	2.353760
H	4.350271	-1.071522	-2.269536
H	4.123067	-2.233942	-0.983733
H	4.815719	-0.647528	-0.625101
H	0.629951	-0.988840	-1.648688
H	1.836513	-1.001189	-2.928057
H	1.703842	-2.380027	-1.857602
H	0.274968	2.107085	-0.261607
H	-0.151536	0.532346	0.374085
H	-0.856792	3.202098	1.664166
H	-1.237120	1.631814	2.339741
H	-0.590128	-2.894288	0.534848
H	3.573443	-3.448313	0.640622
H	-2.048941	4.025169	-0.345647
H	-2.915160	0.168356	1.274709
H	0.039280	-5.461131	-0.221555
H	-4.041452	3.872722	-1.781148
H	-4.909368	0.010332	-0.159703

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	1.729085
O2	C7	1.408055
O2	C9	1.397936
O3	C15	1.206572
N4	C7	1.488352
N4	C8	1.480879
N4	C15	1.346981
N5	C15	1.427988
N5	C18	1.372511
N5	C19	1.362926
N6	C22	1.365163
N6	C19	1.297960
C7	C10	1.536901
C7	C11	1.522148
C8	C9	1.529927
C8	C12	1.528111
C8	C13	1.523061
C9	H27	1.097007
C9	H26	1.091051
C10	C14	1.522682
C10	H28	1.094311
C10	H29	1.088696
C11	H32	1.090034
C11	H30	1.089434
C11	H31	1.087890
C12	H33	1.090869
C12	H35	1.089796
C12	H34	1.086791
C13	H37	1.091704
C13	H36	1.090580
C13	H38	1.087434
C14	C16	1.530335
C14	H40	1.093304
C14	H39	1.092633
C16	C17	1.501487
C16	H41	1.093410
C16	H42	1.093203
C17	C21	1.391526
C17	C20	1.390708
C18	C22	1.361165
C18	H43	1.076328
C19	H44	1.078303
C20	C23	1.386008
C20	H45	1.083652
C21	C24	1.385481
C21	H46	1.083864
C22	H47	1.077995
C23	C25	1.385201
C23	H48	1.081272
C24	C25	1.385533
C24	H49	1.081315

Total SCF energy

	Value	Units
Total Energy	-1513.49235117	Eh
Nuclear Repulsion	2397.41357816	Eh
Electronic Energy	-3910.90592932	Eh
One Electron Energy	-6831.31346628	Eh
Two Electron Energy	2920.40753695	Eh
Potential Energy	-3021.69208110	Eh
Kinetic Energy	1508.19972993	Eh
Virial Ratio	2.00350923
Dispersion correction	-0.028774651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.52894	-30.75335	0.77559
y	0.89126	0.26426	1.15552
z	3.85112	-4.38786	-0.53675
μ [Debye]			3.79135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49235117	Eh
Final Single Point Energy	-1513.52112582
Nuclear Repulsion	2397.41357816	Eh
Dispersion correction	-0.028774651	Eh

Report data

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