difenoconazole_RS_CONF98_gas

Title:	difenoconazole_RS_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209951
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_CONF98_gas
Cl	0.253616	-1.475825	-1.388807
Cl	-7.689645	0.082464	-0.742271
O	3.009034	-0.586645	-0.907733
O	3.510406	0.689048	0.856469
O	-2.444448	2.534067	0.122429
N	3.713500	-2.080663	1.405073
N	3.967250	-3.180446	0.690072
N	5.764813	-2.602534	1.900111
C	2.549498	-0.185888	0.343086
C	4.062375	0.260718	-1.340598
C	2.461345	-1.387587	1.291810
C	4.104222	1.333806	-0.250335
C	1.188092	0.501378	0.247777
C	5.349716	-0.525428	-1.485966
C	0.123794	0.000906	-0.499796
C	0.957796	1.674150	0.962283
C	-1.101600	0.648771	-0.556496
C	-0.256051	2.334411	0.930501
C	-1.289577	1.820760	0.161861
C	4.800323	-1.746307	2.117970
C	5.203569	-3.459224	1.019292
C	-3.640313	1.907997	-0.085483
C	-4.503986	2.461145	-1.017420
C	-4.023266	0.793252	0.649292
C	-5.756869	1.903728	-1.216225
C	-5.270561	0.229200	0.441984
C	-6.133222	0.786007	-0.489817
H	3.783546	0.697091	-2.304624
H	1.720093	-2.098474	0.933468
H	2.145852	-1.038100	2.276353
H	5.115990	1.633504	0.024096
H	3.537921	2.227695	-0.537180
H	6.123889	0.099094	-1.934318
H	5.718460	-0.883064	-0.523751
H	5.201806	-1.390024	-2.131543
H	1.753706	2.082423	1.569502
H	-1.893992	0.233774	-1.164626
H	-0.404530	3.245266	1.494496
H	4.837694	-0.890885	2.773577
H	5.720620	-4.314502	0.613474
H	-4.198660	3.332812	-1.580683
H	-3.357067	0.363127	1.385954
H	-6.433357	2.336298	-1.939988
H	-5.572270	-0.638454	1.011869

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	1.728563
Cl2	C27	1.726603
O3	C10	1.419480
O3	C9	1.391520
O4	C12	1.411859
O4	C9	1.397290
O5	C22	1.365754
O5	C19	1.357972
N6	C11	1.435644
N6	C20	1.342088
N6	N7	1.336091
N7	C21	1.309423
N8	C21	1.350835
N8	C20	1.307986
C9	C11	1.533600
C9	C13	1.528020
C10	C12	1.530341
C10	C14	1.515389
C10	H28	1.094309
C11	H30	1.091330
C11	H29	1.087761
C12	H32	1.096364
C12	H31	1.090324
C13	C15	1.393581
C13	C16	1.392462
C14	H33	1.091050
C14	H34	1.090749
C14	H35	1.089116
C15	C17	1.387276
C16	C18	1.382165
C16	H36	1.081145
C17	C19	1.387419
C17	H37	1.081633
C18	C19	1.386658
C18	H38	1.081570
C20	H39	1.078408
C21	H40	1.078671
C22	C24	1.388958
C22	C23	1.385789
C23	C25	1.385624
C23	H41	1.081801
C24	C26	1.384513
C24	H42	1.082358
C25	C27	1.385139
C25	H43	1.081011
C26	C27	1.386532
C26	H44	1.081028

Total SCF energy

	Value	Units
Total Energy	-2044.66874293	Eh
Nuclear Repulsion	2711.53181504	Eh
Electronic Energy	-4756.20055798	Eh
One Electron Energy	-8193.24329904	Eh
Two Electron Energy	3437.04274106	Eh
Potential Energy	-4083.37929283	Eh
Kinetic Energy	2038.71054990	Eh
Virial Ratio	2.00292253
Dispersion correction	-0.024896588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.45057	-32.75581	-0.30523
y	6.55455	-4.92667	1.62787
z	2.97586	-2.99513	-0.01927
μ [Debye]			4.21012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66874293	Eh
Final Single Point Energy	-2044.69363952
Nuclear Repulsion	2711.53181504	Eh
Dispersion correction	-0.024896588	Eh

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