difenoconazole_RR_CONF47_gas

Title:	difenoconazole_RR_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210233
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_CONF47_gas
Cl	0.447267	-0.214101	2.032820
Cl	-7.558158	-0.843905	0.919129
O	3.146522	-0.218087	0.850422
O	3.437221	0.463358	-1.270779
O	-2.470323	-1.468107	-1.907753
N	3.693637	2.533885	0.684497
N	4.467464	3.206994	-0.172886
N	5.517840	2.947087	1.792858
C	2.566638	0.526572	-0.178573
C	4.164291	-1.042280	0.305852
C	2.427505	1.985572	0.285956
C	4.615943	-0.214404	-0.890736
C	1.202633	-0.015403	-0.590042
C	3.648410	-2.423615	-0.054203
C	0.210119	-0.362597	0.323370
C	0.891801	-0.154769	-1.940501
C	-1.025948	-0.844506	-0.081449
C	-0.336764	-0.618450	-2.370853
C	-1.298882	-0.968711	-1.435701
C	4.339977	2.381393	1.850924
C	5.546265	3.437280	0.534272
C	-3.628492	-1.293637	-1.206077
C	-4.451824	-2.395119	-1.037330
C	-4.015635	-0.049523	-0.724888
C	-5.668485	-2.256565	-0.388752
C	-5.225871	0.086170	-0.066353
C	-6.048119	-1.017537	0.099835
H	4.950363	-1.121036	1.060262
H	1.730795	2.051304	1.121443
H	2.037556	2.592854	-0.529195
H	5.406256	0.495281	-0.625209
H	4.961896	-0.821486	-1.729381
H	2.918425	-2.387989	-0.863888
H	3.174174	-2.893418	0.806785
H	4.473038	-3.063005	-0.372357
H	1.634562	0.111167	-2.678616
H	-1.758729	-1.123286	0.663704
H	-0.551294	-0.714670	-3.426567
H	3.915121	1.862909	2.696034
H	6.383199	3.985465	0.130845
H	-4.143980	-3.358732	-1.420256
H	-3.381459	0.816375	-0.863607
H	-6.313898	-3.113765	-0.259031
H	-5.530524	1.052664	0.309735

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	1.732198
Cl2	C27	1.726733
O3	C10	1.418346
O3	C9	1.396285
O4	C12	1.411800
O4	C9	1.398150
O5	C22	1.365337
O5	C19	1.358125
N6	C11	1.436166
N6	C20	1.342222
N6	N7	1.336783
N7	C21	1.310311
N8	C21	1.350976
N8	C20	1.307954
C9	C11	1.537474
C9	C13	1.524321
C10	C12	1.523546
C10	C14	1.517847
C10	H28	1.092358
C11	H29	1.089846
C11	H30	1.088725
C12	H31	1.094875
C12	H32	1.091585
C13	C15	1.392821
C13	C16	1.392759
C14	H35	1.090895
C14	H33	1.090751
C14	H34	1.089456
C15	C17	1.387075
C16	C18	1.381874
C16	H36	1.080384
C17	C19	1.387054
C17	H37	1.081637
C18	C19	1.386673
C18	H38	1.081579
C20	H39	1.078675
C21	H40	1.078758
C22	C24	1.388972
C22	C23	1.385501
C23	C25	1.385682
C23	H41	1.081642
C24	C26	1.384468
C24	H42	1.082221
C25	C27	1.384929
C25	H43	1.080823
C26	C27	1.386319
C26	H44	1.080910

Total SCF energy

	Value	Units
Total Energy	-2044.66889276	Eh
Nuclear Repulsion	2720.08833858	Eh
Electronic Energy	-4764.75723134	Eh
One Electron Energy	-8210.21871242	Eh
Two Electron Energy	3445.46148108	Eh
Potential Energy	-4083.38599946	Eh
Kinetic Energy	2038.71710670	Eh
Virial Ratio	2.00291938
Dispersion correction	-0.025103946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.34504	-28.71679	-0.37176
y	-3.70049	2.58596	-1.11453
z	-9.68513	9.05980	-0.62533
μ [Debye]			3.38298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66889276	Eh
Final Single Point Energy	-2044.69399671
Nuclear Repulsion	2720.08833858	Eh
Dispersion correction	-0.025103946	Eh

Report data

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