difenoconazole_RR_CONF92_gas

Title:	difenoconazole_RR_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210199
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_RR_CONF92_gas
Cl	1.706970	-0.648991	2.786130
Cl	-7.229376	-1.846278	-2.561299
O	3.186365	-0.328883	0.271380
O	2.446646	1.062298	-1.327255
O	-3.052621	-0.540047	1.326583
N	4.164348	2.286245	0.593106
N	4.543166	3.158029	-0.345983
N	6.335679	2.189534	0.593055
C	2.331693	0.752992	0.026897
C	3.767457	-0.771580	-0.947672
C	2.782109	1.981508	0.829460
C	2.882960	-0.101227	-1.988908
C	0.895633	0.387691	0.387918
C	3.781934	-2.280973	-1.007062
C	0.534987	-0.240009	1.579454
C	-0.135267	0.716096	-0.486443
C	-0.781569	-0.560051	1.865389
C	-1.460277	0.416021	-0.222102
C	-1.780573	-0.235437	0.960294
C	5.247448	1.710627	1.137965
C	5.849246	3.070998	-0.307885
C	-3.987315	-0.835634	0.376482
C	-3.740437	-1.753226	-0.636627
C	-5.231013	-0.234169	0.486926
C	-4.740312	-2.060723	-1.543664
C	-6.234942	-0.550492	-0.414107
C	-5.983899	-1.458232	-1.430000
H	4.792182	-0.384763	-1.017004
H	2.633216	1.802634	1.893830
H	2.186082	2.847538	0.545755
H	3.417695	0.189391	-2.892613
H	2.038569	-0.745682	-2.270353
H	4.373221	-2.700654	-0.194452
H	4.226403	-2.616789	-1.944874
H	2.772475	-2.687925	-0.939998
H	0.105166	1.229372	-1.407015
H	-1.035723	-1.056184	2.792001
H	-2.227183	0.697302	-0.931202
H	5.189477	0.967036	1.917336
H	6.477387	3.669419	-0.948969
H	-2.774779	-2.234924	-0.720084
H	-5.415297	0.475264	1.282592
H	-4.553058	-2.776069	-2.332359
H	-7.206789	-0.085084	-0.327589

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	1.731149
Cl2	C27	1.726740
O3	C10	1.421174
O3	C9	1.400246
O4	C12	1.407816
O4	C9	1.393776
O5	C22	1.365180
O5	C19	1.358330
N6	C11	1.435030
N6	C20	1.342130
N6	N7	1.336188
N7	C21	1.309531
N8	C21	1.351032
N8	C20	1.307871
C9	C11	1.535003
C9	C13	1.525139
C10	C12	1.521802
C10	C14	1.510630
C10	H28	1.097495
C11	H29	1.089518
C11	H30	1.088919
C12	H32	1.098877
C12	H31	1.089533
C13	C15	1.394213
C13	C16	1.391083
C14	H34	1.090787
C14	H35	1.090465
C14	H33	1.089076
C15	C17	1.384740
C16	C18	1.384042
C16	H36	1.081070
C17	C19	1.386571
C17	H37	1.081366
C18	C19	1.387461
C18	H38	1.081705
C20	H39	1.078753
C21	H40	1.078730
C22	C23	1.388997
C22	C24	1.385909
C23	C25	1.384565
C23	H41	1.082355
C24	C26	1.385566
C24	H42	1.081823
C25	C27	1.386515
C25	H43	1.081122
C26	C27	1.385299
C26	H44	1.081007

Total SCF energy

	Value	Units
Total Energy	-2044.66978859	Eh
Nuclear Repulsion	2698.65783177	Eh
Electronic Energy	-4743.32762036	Eh
One Electron Energy	-8167.27188341	Eh
Two Electron Energy	3423.94426305	Eh
Potential Energy	-4083.38633057	Eh
Kinetic Energy	2038.71654198	Eh
Virial Ratio	2.00292010
Dispersion correction	-0.024253110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.63005	-22.58717	-0.95712
y	0.40646	-1.20247	-0.79601
z	-7.34105	6.97962	-0.36143
μ [Debye]			3.29488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66978859	Eh
Final Single Point Energy	-2044.6940417
Nuclear Repulsion	2698.65783177	Eh
Dispersion correction	-0.024253110	Eh

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