fenbuconazole_CONF2_gas

Title:	fenbuconazole_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437690
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF2_gas
Cl	5.072149	0.909974	0.172666
N	-3.505165	0.528216	0.226560
N	-3.323861	1.841923	0.398707
N	-4.622999	1.458891	-1.386849
N	-2.289703	-2.596733	-1.481646
C	-1.539227	-0.996711	0.445873
C	-0.871358	-1.895444	1.513196
C	-2.837299	-0.417568	1.072437
C	-0.669164	0.144102	-0.064156
C	0.351374	-2.703118	1.064527
C	1.582357	-1.872837	0.828931
C	-1.943520	-1.874805	-0.655760
C	-0.610172	0.463610	-1.413862
C	0.041218	0.926198	0.840253
C	1.982218	-1.521854	-0.454624
C	2.318081	-1.385632	1.903796
C	0.168732	1.524095	-1.854843
C	0.828721	1.974502	0.401057
C	-4.281412	0.317402	-0.850978
C	0.899598	2.275571	-0.951466
C	3.055425	-0.672807	-0.665882
C	3.398752	-0.540265	1.713214
C	-4.010695	2.358978	-0.587902
C	3.751688	-0.177191	0.423814
H	-1.630886	-2.596114	1.871431
H	-0.607586	-1.274260	2.372297
H	-3.521337	-1.229884	1.325576
H	-2.579238	0.104984	1.992321
H	0.105528	-3.280572	0.170068
H	0.554106	-3.439120	1.846606
H	-1.164660	-0.115015	-2.141649
H	0.002678	0.716154	1.901161
H	1.432251	-1.895532	-1.309490
H	2.041518	-1.661612	2.915344
H	0.203081	1.756066	-2.911007
H	1.393148	2.555532	1.117716
H	-4.566518	-0.664915	-1.195683
H	1.518924	3.093432	-1.294652
H	3.338707	-0.389243	-1.669717
H	3.959593	-0.164664	2.557973
H	-4.079354	3.425127	-0.734952

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	C24	1.728763
N2	N3	1.337285
N2	C19	1.344652
N2	C8	1.433897
N3	C23	1.308619
N4	C23	1.350329
N4	C19	1.306460
N5	C12	1.150265
C6	C8	1.553377
C6	C12	1.465639
C6	C7	1.546916
C6	C9	1.522693
C7	H26	1.092474
C7	H25	1.093688
C7	C10	1.532552
C8	H28	1.088964
C8	H27	1.091716
C9	C14	1.390781
C9	C13	1.388262
C10	H30	1.092907
C10	C11	1.503393
C10	H29	1.092680
C11	C15	1.389457
C11	C16	1.390681
C13	H31	1.082561
C13	C17	1.387726
C14	C18	1.382749
C14	H32	1.082187
C15	C21	1.384660
C15	H33	1.083003
C16	C22	1.385214
C16	H34	1.084381
C17	C20	1.383825
C17	H35	1.081884
C18	H36	1.081561
C18	C20	1.387438
C19	H37	1.079377
C20	H38	1.081775
C21	H39	1.080899
C21	C24	1.384866
C22	C24	1.385258
C22	H40	1.081312
C23	H41	1.078430

Total SCF energy

	Value	Units
Total Energy	-1413.50812391	Eh
Nuclear Repulsion	2166.82246583	Eh
Electronic Energy	-3580.33058974	Eh
One Electron Energy	-6233.42665069	Eh
Two Electron Energy	2653.09606095	Eh
Potential Energy	-2822.27415497	Eh
Kinetic Energy	1408.76603106	Eh
Virial Ratio	2.00336613
Dispersion correction	-0.027680732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.39632	10.83794	0.44162
y	-5.76563	5.38277	-0.38285
z	5.53607	-4.02071	1.51536
μ [Debye]			4.12830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.50812391	Eh
Final Single Point Energy	-1413.53580464
Nuclear Repulsion	2166.82246583	Eh
Dispersion correction	-0.027680732	Eh

Report data

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