fenbuconazole_CONF3_gas

Title:	fenbuconazole_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437686
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_CONF3_gas
Cl	4.756481	0.436743	-1.125622
N	-3.483103	0.431358	-0.003879
N	-3.583330	1.730897	0.296607
N	-4.311033	1.351613	-1.788620
N	-1.588517	-2.511133	-1.431163
C	-1.450302	-0.890410	0.614883
C	-0.916326	-1.706730	1.819691
C	-2.916106	-0.492046	0.935729
C	-0.609227	0.349424	0.331767
C	0.305920	-2.590109	1.552883
C	1.468477	-1.881915	0.913452
C	-1.500666	-1.778482	-0.548859
C	0.057782	0.538159	-0.869720
C	-0.504358	1.328610	1.315615
C	2.110060	-0.829941	1.561412
C	1.901535	-2.232661	-0.358435
C	0.844745	1.662859	-1.070494
C	0.271919	2.455563	1.113352
C	-3.920718	0.223425	-1.257792
C	0.958040	2.623353	-0.080367
C	3.124351	-0.120065	0.947104
C	2.925181	-1.538824	-0.987308
C	-4.083721	2.241657	-0.799564
C	3.520026	-0.475569	-0.333469
H	-1.719984	-2.350937	2.188821
H	-0.702751	-0.997076	2.621122
H	-3.533919	-1.390400	0.988567
H	-2.952493	-0.011574	1.911747
H	0.009284	-3.435130	0.928464
H	0.609866	-3.020412	2.511279
H	-0.010808	-0.199805	-1.657564
H	-1.032547	1.226093	2.255683
H	1.799976	-0.537316	2.557317
H	1.417661	-3.046151	-0.884980
H	1.374557	1.780533	-2.005962
H	0.336628	3.206415	1.889595
H	-3.935947	-0.747351	-1.729379
H	1.572757	3.499386	-0.238161
H	3.595853	0.711004	1.452300
H	3.243702	-1.816011	-1.982774
H	-4.296369	3.294985	-0.890109

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	1.728769
N2	N3	1.337587
N2	C19	1.344262
N2	C8	1.434233
N3	C23	1.308762
N4	C23	1.349845
N4	C19	1.306496
N5	C12	1.150198
C6	C8	1.552487
C6	C12	1.464754
C6	C7	1.550184
C6	C9	1.524713
C7	H26	1.091565
C7	H25	1.094132
C7	C10	1.531480
C8	H28	1.088480
C8	H27	1.091570
C9	C14	1.392034
C9	C13	1.387117
C10	H29	1.091766
C10	C11	1.503978
C10	H30	1.093648
C11	C15	1.392167
C11	C16	1.388617
C13	C17	1.387289
C13	H31	1.081662
C14	H32	1.083153
C14	C18	1.383307
C15	C21	1.382058
C15	H33	1.083332
C16	C22	1.387351
C16	H34	1.083120
C17	H35	1.081503
C17	C20	1.384101
C18	C20	1.387040
C18	H36	1.081905
C19	H37	1.079367
C20	H38	1.081762
C21	H39	1.080839
C21	C24	1.386654
C22	C24	1.382699
C22	H40	1.081314
C23	H41	1.078387

Total SCF energy

	Value	Units
Total Energy	-1413.50773574	Eh
Nuclear Repulsion	2183.54812969	Eh
Electronic Energy	-3597.05586543	Eh
One Electron Energy	-6267.01202236	Eh
Two Electron Energy	2669.95615693	Eh
Potential Energy	-2822.28164866	Eh
Kinetic Energy	1408.77391292	Eh
Virial Ratio	2.00336024
Dispersion correction	-0.028027244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.49779	10.69466	0.19687
y	-3.66779	3.34692	-0.32087
z	11.37350	-9.52514	1.84836
μ [Debye]			4.79460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.50773574	Eh
Final Single Point Energy	-1413.53576299
Nuclear Repulsion	2183.54812969	Eh
Dispersion correction	-0.028027244	Eh

Report data

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