fenbuconazole_CONF47_gas

Title:	fenbuconazole_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466530
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_CONF47_gas
Cl	-5.287017	-0.047627	1.549593
N	0.336459	1.585723	-0.653674
N	-0.634625	1.729610	-1.568359
N	0.910969	3.236638	-1.843326
N	0.509343	-1.398280	-2.544850
C	1.261220	-0.661835	-0.153951
C	1.181057	-1.870666	0.819552
C	0.291147	0.467386	0.281707
C	2.676298	-0.090355	-0.185112
C	-0.018796	-2.810807	0.666221
C	-1.357968	-2.164718	0.890226
C	0.853563	-1.089576	-1.492898
C	3.397656	0.055606	-1.365050
C	3.244383	0.357498	1.008725
C	-1.731339	-1.727483	2.159566
C	-2.241053	-1.955626	-0.164585
C	4.656648	0.645256	-1.353738
C	4.497301	0.949571	1.017766
C	1.284153	2.485329	-0.810859
C	5.206649	1.100745	-0.167253
C	-2.935770	-1.077725	2.371121
C	-3.450574	-1.304630	0.030392
C	-0.277178	2.738429	-2.289151
C	-3.790290	-0.861560	1.298561
H	1.221878	-1.483997	1.841028
H	2.094601	-2.449937	0.677987
H	-0.743485	0.136920	0.305834
H	0.560345	0.829412	1.272272
H	0.125749	-3.619552	1.386739
H	0.008796	-3.283938	-0.317035
H	2.994070	-0.301702	-2.304036
H	2.719978	0.239658	1.949798
H	-1.079006	-1.906909	3.007027
H	-1.985284	-2.300298	-1.159003
H	5.208763	0.737156	-2.279455
H	4.925761	1.282538	1.953545
H	2.177973	2.598837	-0.217029
H	6.187958	1.555211	-0.159588
H	-3.217662	-0.753851	3.363592
H	-4.127710	-1.152093	-0.798634
H	-0.832475	3.136436	-3.122235
H	1.422365	4.023514	-2.218216

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	1.722120
N2	C8	1.458653
N2	N3	1.341774
N2	C19	1.316101
N3	C23	1.290359
N4	H42	1.010565
N4	C19	1.330308
N4	C23	1.363329
N5	C12	1.149082
C6	C9	1.526436
C6	C12	1.463532
C6	C7	1.554158
C6	C8	1.551122
C7	H26	1.090944
C7	H25	1.092974
C7	C10	1.532000
C8	H28	1.088462
C8	H27	1.086395
C9	C13	1.390653
C9	C14	1.395901
C10	H29	1.092752
C10	C11	1.503659
C10	H30	1.091516
C11	C15	1.393486
C11	C16	1.391469
C13	C17	1.390279
C13	H31	1.082703
C14	H32	1.083746
C14	C18	1.385798
C15	H33	1.084399
C15	C21	1.384773
C16	H34	1.083090
C16	C22	1.387355
C17	H35	1.081771
C17	C20	1.384817
C18	C20	1.389352
C18	H36	1.081724
C19	H37	1.079089
C20	H38	1.081464
C21	H39	1.081368
C21	C24	1.388278
C22	H40	1.081233
C22	C24	1.385630
C23	H41	1.077401

Total SCF energy

	Value	Units
Total Energy	-1413.88495636	Eh
Nuclear Repulsion	2134.95236577	Eh
Electronic Energy	-3548.83732213	Eh
One Electron Energy	-6148.13562099	Eh
Two Electron Energy	2599.29829886	Eh
Potential Energy	-2822.94995092	Eh
Kinetic Energy	1409.06499456	Eh
Virial Ratio	2.00342068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	23.71058	-20.54010	3.17048
y	-1.80324	5.77116	3.96792
z	1.03914	-1.74855	-0.70941
μ [Debye]			13.03514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.88495636	Eh
Dispersion correction	-0.02521442	Eh
Final Single Point Energy	-1413.91017078	Eh
Nuclear Repulsion	2134.95236577	Eh

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