difenoconazole_RR_CONF90_gas

Title:	difenoconazole_RR_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438532
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_CONF90_gas
Cl	0.122616	1.626759	-1.360053
Cl	-7.682149	-0.187765	-0.537429
O	3.564683	-0.486270	0.655460
O	2.948701	0.797356	-1.068748
O	-2.356581	-2.501148	0.204979
N	3.722416	2.292533	1.198015
N	3.925908	3.391526	0.466500
N	5.785170	2.849284	1.596993
C	2.555192	0.374188	0.193473
C	4.410894	-0.852575	-0.430104
C	2.479395	1.576812	1.140169
C	3.678027	-0.263249	-1.632012
C	1.216474	-0.361263	0.164469
C	4.609194	-2.349759	-0.489846
C	0.092085	0.127329	-0.498936
C	1.067268	-1.565537	0.848042
C	-1.115321	-0.556418	-0.500809
C	-0.126665	-2.260653	0.872243
C	-1.223054	-1.754787	0.189621
C	4.845789	1.979212	1.862656
C	5.171646	3.690119	0.736011
C	-3.575027	-1.909658	0.024022
C	-3.996524	-0.854488	0.822490
C	-4.415639	-2.433989	-0.944154
C	-5.261933	-0.321809	0.645259
C	-5.686602	-1.908187	-1.114478
C	-6.102604	-0.850787	-0.322404
H	5.377667	-0.354705	-0.292630
H	2.216683	1.218637	2.136731
H	1.708706	2.273689	0.818394
H	4.345385	0.135484	-2.395177
H	3.015830	-1.005689	-2.098629
H	5.076571	-2.724739	0.419989
H	5.264462	-2.607140	-1.323329
H	3.661939	-2.871599	-0.631021
H	1.913939	-1.970022	1.383803
H	-1.954959	-0.148219	-1.046735
H	-0.211612	-3.193549	1.412899
H	4.924926	1.128906	2.521431
H	5.655221	4.551992	0.303813
H	-3.345392	-0.448206	1.585647
H	-4.079281	-3.258767	-1.558103
H	-5.595200	0.498670	1.265265
H	-6.346251	-2.318279	-1.866170

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	1.729377
Cl2	C27	1.726498
O3	C9	1.404597
O3	C10	1.424325
O4	C9	1.388208
O4	C12	1.405014
O5	C19	1.357267
O5	C22	1.366461
N6	C20	1.342343
N6	N7	1.335780
N6	C11	1.435515
N7	C21	1.309067
N8	C20	1.307685
N8	C21	1.350816
C9	C11	1.532411
C9	C13	1.527709
C10	C14	1.511440
C10	H28	1.096095
C10	C12	1.526100
C11	H29	1.091074
C11	H30	1.087722
C12	H31	1.089392
C12	H32	1.098842
C13	C15	1.393944
C13	C16	1.392771
C14	H33	1.089427
C14	H34	1.091016
C14	H35	1.090660
C15	C17	1.387567
C16	H36	1.080509
C16	C18	1.381755
C17	H37	1.081505
C17	C19	1.387223
C18	C19	1.387062
C18	H38	1.081582
C20	H39	1.078549
C21	H40	1.078640
C22	C24	1.385250
C22	C23	1.388738
C23	H41	1.082334
C23	C25	1.384347
C24	H42	1.081817
C24	C26	1.385938
C25	C27	1.386693
C25	H43	1.081046
C26	C27	1.385111
C26	H44	1.080904

Total SCF energy

	Value	Units
Total Energy	-2044.66899249	Eh
Nuclear Repulsion	2706.59224989	Eh
Electronic Energy	-4751.26124238	Eh
One Electron Energy	-8183.29572820	Eh
Two Electron Energy	3432.03448582	Eh
Potential Energy	-4083.38766882	Eh
Kinetic Energy	2038.71867632	Eh
Virial Ratio	2.00291865
Dispersion correction	-0.024319812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.83850	-31.19402	-0.35552
y	-12.26747	10.49817	-1.76930
z	3.33806	-3.38864	-0.05058
μ [Debye]			4.58890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66899249	Eh
Final Single Point Energy	-2044.69331231
Nuclear Repulsion	2706.59224989	Eh
Dispersion correction	-0.024319812	Eh

Report data

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