difenoconazole_RR_CONF1_gas

Title:	difenoconazole_RR_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210265
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_CONF1_gas
Cl	1.122286	-1.621076	2.070701
Cl	-6.879387	0.359625	0.975312
O	3.804662	-1.064326	1.013484
O	4.099772	0.328808	-0.687251
O	-1.945942	-0.977874	-1.881949
N	2.371754	2.270533	0.669657
N	1.060083	2.453612	0.853258
N	1.860538	3.947058	-0.615450
C	3.199399	-0.017300	0.325760
C	4.584237	-1.811516	0.092890
C	3.066556	1.171720	1.283410
C	4.666382	-0.883715	-1.135129
C	1.840009	-0.385062	-0.261236
C	3.971974	-3.163978	-0.209685
C	0.849788	-1.048453	0.461239
C	1.504677	0.058251	-1.536210
C	-0.412595	-1.264140	-0.063308
C	0.245586	-0.131663	-2.077047
C	-0.716046	-0.788235	-1.330312
C	2.831183	3.166154	-0.217323
C	0.799183	3.468774	0.067177
C	-3.059167	-0.646292	-1.166608
C	-4.215431	-1.364112	-1.437094
C	-3.079351	0.388197	-0.238860
C	-5.394614	-1.050587	-0.783301
C	-4.259035	0.693219	0.420759
C	-5.411855	-0.025049	0.148522
H	5.570209	-1.949921	0.546230
H	4.062789	1.492298	1.591797
H	2.509493	0.877733	2.170338
H	5.688213	-0.690153	-1.462015
H	4.104490	-1.296984	-1.981747
H	4.610992	-3.720305	-0.897687
H	2.987884	-3.064325	-0.669220
H	3.864801	-3.757060	0.697481
H	2.239642	0.598575	-2.116274
H	-1.157716	-1.784527	0.523600
H	0.005674	0.241021	-3.063467
H	3.862194	3.209146	-0.531577
H	-0.192408	3.886025	-0.012704
H	-4.190303	-2.165548	-2.163369
H	-2.186123	0.960109	-0.021025
H	-6.295185	-1.610079	-0.994480
H	-4.276668	1.496108	1.144482

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	1.729890
Cl2	C27	1.727775
O3	C10	1.418987
O3	C9	1.391248
O4	C12	1.411330
O4	C9	1.398804
O5	C22	1.364159
O5	C19	1.361217
N6	C11	1.437648
N6	C20	1.341620
N6	N7	1.337052
N7	C21	1.310170
N8	C21	1.349522
N8	C20	1.307849
C9	C11	1.532485
C9	C13	1.525698
C10	C12	1.541296
C10	C14	1.515114
C10	H28	1.093990
C11	H29	1.091033
C11	H30	1.087837
C12	H32	1.096939
C12	H31	1.090165
C13	C15	1.393770
C13	C16	1.390875
C14	H33	1.091417
C14	H34	1.090659
C14	H35	1.089120
C15	C17	1.383937
C16	C18	1.383431
C16	H36	1.081017
C17	C19	1.387035
C17	H37	1.081882
C18	C19	1.383270
C18	H38	1.081423
C20	H39	1.078697
C21	H40	1.078764
C22	C24	1.389709
C22	C23	1.387579
C23	C25	1.384274
C23	H41	1.081853
C24	C26	1.385565
C24	H42	1.082770
C25	C27	1.385756
C25	H43	1.081044
C26	C27	1.385285
C26	H44	1.081072

Total SCF energy

	Value	Units
Total Energy	-2044.66789990	Eh
Nuclear Repulsion	2806.80824067	Eh
Electronic Energy	-4851.47614057	Eh
One Electron Energy	-8384.02811792	Eh
Two Electron Energy	3532.55197735	Eh
Potential Energy	-4083.39019042	Eh
Kinetic Energy	2038.72229052	Eh
Virial Ratio	2.00291634
Dispersion correction	-0.026734273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.77828	-26.24408	1.53419
y	-5.05800	3.90554	-1.15246
z	-10.78540	10.25663	-0.52877
μ [Debye]			5.05908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.6678999	Eh
Final Single Point Energy	-2044.69463418
Nuclear Repulsion	2806.80824067	Eh
Dispersion correction	-0.026734273	Eh

Report data

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