fenbuconazole_CONF49_gas

Title:	fenbuconazole_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465501
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
fenbuconazole_CONF49_gas
Cl	-5.385574	-3.349231	2.939925
N	1.421280	3.083635	-1.569687
N	2.458570	3.599950	-0.895186
N	2.745757	3.824694	-3.040761
N	0.419095	0.241242	-3.374689
C	0.554421	0.865212	-0.842270
C	-0.633702	0.234191	-0.080563
C	0.347552	2.399201	-0.860193
C	1.898957	0.504329	-0.225260
C	-0.574113	-1.290571	-0.014906
C	-1.767985	-1.832958	0.720470
C	0.487966	0.451343	-2.245805
C	2.878801	-0.179385	-0.933709
C	2.147715	0.860025	1.098773
C	-2.935875	-2.158778	0.039792
C	-1.744131	-1.981115	2.102889
C	4.087240	-0.502118	-0.329339
C	3.352647	0.539661	1.699343
C	1.580418	3.208103	-2.869971
C	4.328033	-0.143502	0.985713
C	-4.053318	-2.622363	0.714413
C	-2.852463	-2.442976	2.793635
C	3.262209	4.049613	-1.799981
C	-4.005227	-2.762276	2.092705
H	-1.569661	0.545443	-0.553153
H	-0.646865	0.643783	0.932576
H	-0.598836	2.658368	-1.334561
H	0.343768	2.798628	0.151141
H	0.348275	-1.602105	0.479344
H	-0.541347	-1.705344	-1.026147
H	2.707650	-0.490630	-1.956615
H	1.400849	1.384763	1.682993
H	-2.976716	-2.064693	-1.039162
H	-0.841814	-1.746299	2.655707
H	4.834442	-1.046973	-0.890264
H	3.527929	0.818405	2.729483
H	0.907243	2.873420	-3.643452
H	5.266187	-0.401578	1.457721
H	-4.952406	-2.881390	0.172816
H	-2.818773	-2.562362	3.867579
H	4.203798	4.537953	-1.610759
H	3.158412	4.072433	-3.929980

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.722689
N2	N3	1.340710
N2	C19	1.315886
N2	C8	1.457643
N3	C23	1.291002
N4	C23	1.362661
N4	H42	1.011123
N4	C19	1.329424
N5	C12	1.150332
C6	C12	1.464792
C6	C9	1.522733
C6	C7	1.545969
C6	C8	1.547979
C7	H26	1.092881
C7	C10	1.527338
C7	H25	1.093727
C8	H27	1.089882
C8	H28	1.087360
C9	C13	1.389050
C9	C14	1.393364
C10	H29	1.091850
C10	H30	1.093489
C10	C11	1.503427
C11	C15	1.390485
C11	C16	1.390540
C13	C17	1.389152
C13	H31	1.082822
C14	C18	1.383900
C14	H32	1.083731
C15	H33	1.083818
C15	C21	1.385173
C16	H34	1.083938
C16	C22	1.385224
C17	C20	1.384178
C17	H35	1.081580
C18	C20	1.388293
C18	H36	1.081485
C19	H37	1.078633
C20	H38	1.081447
C21	C24	1.386210
C21	H39	1.081102
C22	C24	1.386405
C22	H40	1.081085
C23	H41	1.077437

Total SCF energy

	Value	Units
Total Energy	-1413.88596131	Eh
Nuclear Repulsion	2034.42231267	Eh
Electronic Energy	-3448.30827398	Eh
One Electron Energy	-5948.05806829	Eh
Two Electron Energy	2499.74979431	Eh
Potential Energy	-2822.95863503	Eh
Kinetic Energy	1409.07267372	Eh
Virial Ratio	2.00341593

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.47880	-14.22608	4.25271
y	9.84044	-4.20067	5.63977
z	-5.85219	2.67980	-3.17240
μ [Debye]			19.68157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.88596131	Eh
Dispersion correction	-0.02241466	Eh
Final Single Point Energy	-1413.90837596	Eh
Nuclear Repulsion	2034.42231267	Eh

Report data

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