difenoconazole_RS_CONF56_gas

Title:	difenoconazole_RS_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209976
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF56_gas
Cl	0.672510	0.412831	2.454937
Cl	-6.881037	2.136766	0.814610
O	4.033525	-0.040563	-0.510024
O	3.380680	0.924533	1.374069
O	-2.120633	-0.117549	-1.737099
N	3.056364	-2.594054	0.486115
N	1.888098	-3.231724	0.604741
N	3.107805	-4.133569	-1.046235
C	3.096260	-0.140459	0.524520
C	4.299272	1.339012	-0.725248
C	3.358095	-1.440507	1.287934
C	3.723696	2.006738	0.541241
C	1.678038	-0.085283	-0.034304
C	5.785407	1.541903	-0.920090
C	0.552732	0.148566	0.749577
C	1.458968	-0.341995	-1.385803
C	-0.728135	0.158978	0.216689
C	0.196629	-0.338536	-1.944071
C	-0.903240	-0.081968	-1.137591
C	3.769704	-3.141431	-0.509719
C	1.963210	-4.145777	-0.329977
C	-3.206521	0.420483	-1.104243
C	-3.308816	1.791549	-0.914002
C	-4.229344	-0.422043	-0.701921
C	-4.441450	2.320794	-0.319555
C	-5.367755	0.106899	-0.113534
C	-5.466470	1.475196	0.078121
H	3.757769	1.683995	-1.613997
H	2.739355	-1.485830	2.181261
H	4.405784	-1.466055	1.591691
H	4.452319	2.628390	1.064384
H	2.848739	2.622201	0.306900
H	6.155591	0.960846	-1.764371
H	5.999840	2.591587	-1.123110
H	6.341532	1.247135	-0.029444
H	2.305552	-0.557304	-2.022510
H	-1.571572	0.338706	0.868953
H	0.057427	-0.542331	-2.997003
H	4.747468	-2.788945	-0.797862
H	1.165964	-4.852131	-0.499479
H	-2.509299	2.446834	-1.234661
H	-4.139138	-1.489075	-0.855778
H	-4.528909	3.388052	-0.171638
H	-6.171033	-0.545806	0.198288

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	C15	1.729866
Cl2	C27	1.726584
O3	C10	1.421327
O3	C9	1.399545
O4	C12	1.407988
O4	C9	1.391703
O5	C22	1.367164
O5	C19	1.357469
N6	C11	1.436881
N6	C20	1.341701
N6	N7	1.336241
N7	C21	1.309516
N8	C21	1.350286
N8	C20	1.307783
C9	C11	1.530191
C9	C13	1.525347
C10	C12	1.543094
C10	C14	1.512523
C10	H28	1.096409
C11	H30	1.091134
C11	H29	1.087624
C12	H32	1.095107
C12	H31	1.091339
C13	C16	1.392998
C13	C15	1.391211
C14	H35	1.090602
C14	H34	1.090429
C14	H33	1.089713
C15	C17	1.387335
C16	C18	1.380281
C16	H36	1.080952
C17	C19	1.386647
C17	H37	1.081266
C18	C19	1.387786
C18	H38	1.081469
C20	H39	1.078562
C21	H40	1.078549
C22	C23	1.387976
C22	C24	1.384875
C23	C25	1.384315
C23	H41	1.082335
C24	C26	1.386347
C24	H42	1.081835
C25	C27	1.387029
C25	H43	1.081003
C26	C27	1.385176
C26	H44	1.080977

Total SCF energy

	Value	Units
Total Energy	-2044.66883388	Eh
Nuclear Repulsion	2761.39783567	Eh
Electronic Energy	-4806.06666954	Eh
One Electron Energy	-8293.26580066	Eh
Two Electron Energy	3487.19913112	Eh
Potential Energy	-4083.38932177	Eh
Kinetic Energy	2038.72048789	Eh
Virial Ratio	2.00291769
Dispersion correction	-0.025216856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.90433	-31.11961	0.78472
y	1.06485	0.34531	1.41016
z	-11.35318	10.98072	-0.37247
μ [Debye]			4.20979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66883388	Eh
Final Single Point Energy	-2044.69405073
Nuclear Repulsion	2761.39783567	Eh
Dispersion correction	-0.025216856	Eh

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