difenoconazole_RR_CONF85_gas

Title:	difenoconazole_RR_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438535
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RR_CONF85_gas
Cl	1.656006	1.057909	-2.818581
Cl	-7.568737	-1.380383	1.483552
O	2.677256	-0.128525	1.415702
O	3.461794	0.085196	-0.678730
O	-2.679917	-1.128709	-1.727256
N	3.776690	2.432529	0.814763
N	4.047381	2.573028	2.116284
N	5.894565	2.914823	0.890134
C	2.432783	0.478194	0.180825
C	3.850295	-0.925334	1.340304
C	2.486744	2.003941	0.353121
C	4.011868	-1.103628	-0.161813
C	1.065328	0.050198	-0.340865
C	3.666767	-2.208837	2.115355
C	0.645561	0.272055	-1.652123
C	0.160023	-0.575086	0.510993
C	-0.611552	-0.110124	-2.090286
C	-1.099262	-0.972976	0.097220
C	-1.484609	-0.736715	-1.214626
C	4.893353	2.631657	0.098215
C	5.324204	2.866003	2.113355
C	-3.788203	-1.169980	-0.930899
C	-4.603472	-2.287172	-1.020066
C	-4.138416	-0.112297	-0.101258
C	-5.774078	-2.350551	-0.281693
C	-5.302540	-0.181130	0.645306
C	-6.116212	-1.299861	0.553214
H	4.695585	-0.359438	1.751280
H	1.742917	2.311669	1.086004
H	2.261078	2.502388	-0.588845
H	5.050472	-1.178475	-0.482934
H	3.466741	-1.986878	-0.520948
H	2.833772	-2.792410	1.721355
H	3.478732	-2.007921	3.169252
H	4.569488	-2.817662	2.053194
H	0.452712	-0.765273	1.533317
H	-0.913899	0.071564	-3.112488
H	-1.761986	-1.468465	0.794017
H	4.921418	2.563106	-0.977784
H	5.864830	3.058915	3.026895
H	-4.325237	-3.102840	-1.673797
H	-3.512256	0.768374	-0.036285
H	-6.412758	-3.219665	-0.353109
H	-5.578743	0.640300	1.291423

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	1.731817
Cl2	C27	1.726801
O3	C10	1.420074
O3	C9	1.397425
O4	C9	1.397192
O4	C12	1.408221
O5	C19	1.358385
O5	C22	1.365352
N6	N7	1.336776
N6	C11	1.435535
N6	C20	1.341652
N7	C21	1.310008
N8	C21	1.350542
N8	C20	1.307572
C9	C11	1.536392
C9	C13	1.524885
C10	C12	1.521266
C10	C14	1.510552
C10	H28	1.097112
C11	H29	1.088620
C11	H30	1.089346
C12	H31	1.089688
C12	H32	1.098304
C13	C15	1.394569
C13	C16	1.391481
C14	H33	1.090722
C14	H35	1.090613
C14	H34	1.089231
C15	C17	1.385056
C16	H36	1.080270
C16	C18	1.383952
C17	C19	1.386227
C17	H37	1.081352
C18	C19	1.387534
C18	H38	1.081776
C20	H39	1.078546
C21	H40	1.078910
C22	C23	1.385905
C22	C24	1.389117
C23	C25	1.385471
C23	H41	1.081708
C24	H42	1.082534
C24	C26	1.384659
C25	C27	1.384946
C25	H43	1.080912
C26	H44	1.080973
C26	C27	1.386399

Total SCF energy

	Value	Units
Total Energy	-2044.67023549	Eh
Nuclear Repulsion	2693.90490305	Eh
Electronic Energy	-4738.57513854	Eh
One Electron Energy	-8157.82246381	Eh
Two Electron Energy	3419.24732526	Eh
Potential Energy	-4083.38782388	Eh
Kinetic Energy	2038.71758838	Eh
Virial Ratio	2.00291980
Dispersion correction	-0.024234161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.78227	-24.36575	-0.58349
y	-6.97591	5.80601	-1.16990
z	9.88731	-10.11479	-0.22749
μ [Debye]			3.37290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.67023549	Eh
Final Single Point Energy	-2044.69446965
Nuclear Repulsion	2693.90490305	Eh
Dispersion correction	-0.024234161	Eh

Report data

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