difenoconazole_RS_CONF13_gas

Title:	difenoconazole_RS_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210021
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_CONF13_gas
Cl	1.082077	1.659391	2.178527
Cl	-6.660899	-0.989683	0.821502
O	4.096042	-0.151175	-0.642919
O	3.806207	1.178819	1.107034
O	-1.932429	1.221451	-1.836826
N	1.984169	-1.940050	0.836360
N	2.181126	-2.746491	-0.210470
N	0.021175	-2.764555	0.396971
C	3.192483	0.169597	0.370217
C	4.851123	1.012520	-0.956774
C	3.007528	-1.045647	1.300871
C	4.458578	1.994547	0.162703
C	1.851839	0.597527	-0.223664
C	6.323044	0.662440	-0.989231
C	0.844818	1.211119	0.520273
C	1.543000	0.238480	-1.531654
C	-0.415475	1.437308	-0.004054
C	0.289505	0.451398	-2.078152
C	-0.694186	1.037003	-1.302732
C	0.687106	-1.953216	1.177925
C	0.982373	-3.224783	-0.434748
C	-3.002230	0.678189	-1.180493
C	-2.922141	-0.527926	-0.494600
C	-4.205574	1.363653	-1.257831
C	-4.053495	-1.037438	0.122242
C	-5.336032	0.846408	-0.647580
C	-5.254152	-0.349982	0.046842
H	4.539648	1.400946	-1.933143
H	2.722771	-0.693612	2.291004
H	3.950204	-1.584749	1.382871
H	5.317257	2.464868	0.643621
H	3.793010	2.782355	-0.207596
H	6.521526	-0.132925	-1.707200
H	6.913051	1.531203	-1.283950
H	6.668657	0.332064	-0.008773
H	2.293439	-0.265250	-2.123735
H	-1.180761	1.902679	0.602980
H	0.067172	0.139558	-3.089491
H	0.285032	-1.367925	1.991472
H	0.791747	-3.936640	-1.222444
H	-1.996651	-1.088844	-0.435470
H	-4.256664	2.299547	-1.798358
H	-3.992620	-1.976373	0.654891
H	-6.274737	1.379594	-0.705964

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	1.734084
Cl2	C27	1.728656
O3	C10	1.422265
O3	C9	1.394904
O4	C12	1.408106
O4	C9	1.392151
O5	C22	1.367619
O5	C19	1.361074
N6	C11	1.436312
N6	C20	1.341347
N6	N7	1.336036
N7	C21	1.309990
N8	C21	1.351839
N8	C20	1.308291
C9	C11	1.541799
C9	C13	1.527464
C10	C12	1.540032
C10	C14	1.513328
C10	H28	1.095987
C11	H30	1.089033
C11	H29	1.088751
C12	H32	1.095784
C12	H31	1.090786
C13	C15	1.394284
C13	C16	1.391091
C14	H35	1.090823
C14	H34	1.090741
C14	H33	1.089716
C15	C17	1.383625
C16	C18	1.383923
C16	H36	1.080492
C17	C19	1.387259
C17	H37	1.082000
C18	C19	1.382699
C18	H38	1.081426
C20	H39	1.079855
C21	H40	1.078677
C22	C23	1.389812
C22	C24	1.387040
C23	C25	1.385662
C23	H41	1.083816
C24	C26	1.384877
C24	H42	1.081978
C25	C27	1.385589
C25	H43	1.081212
C26	C27	1.385740
C26	H44	1.081140

Total SCF energy

	Value	Units
Total Energy	-2044.66659767	Eh
Nuclear Repulsion	2831.54615261	Eh
Electronic Energy	-4876.21275028	Eh
One Electron Energy	-8433.51416384	Eh
Two Electron Energy	3557.30141356	Eh
Potential Energy	-4083.38454820	Eh
Kinetic Energy	2038.71795052	Eh
Virial Ratio	2.00291784
Dispersion correction	-0.027532890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.86390	-30.41809	1.44581
y	2.03874	-0.96807	1.07067
z	-10.65393	10.35505	-0.29888
μ [Debye]			4.63558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66659767	Eh
Final Single Point Energy	-2044.69413056
Nuclear Repulsion	2831.54615261	Eh
Dispersion correction	-0.027532890	Eh

Report data

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