difenoconazole_RR_CONF18_gas

Title:	difenoconazole_RR_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465192
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
difenoconazole_RR_CONF18_gas
Cl	0.685682	-1.790878	-0.079216
Cl	-7.065160	-2.579126	0.391991
O	3.015930	-0.218107	-1.005573
O	3.228166	1.908085	-0.426226
O	-3.041963	1.641377	-0.103181
N	4.410881	0.014587	1.335661
N	5.353599	0.947852	1.166047
N	6.363755	-0.971529	1.334851
C	2.548612	0.722588	-0.103834
C	3.249840	0.440435	-2.251061
C	2.988910	0.309931	1.302846
C	3.319846	1.927788	-1.847621
C	1.043451	0.915831	-0.117768
C	2.180682	0.135424	-3.276730
C	0.141878	-0.146532	-0.109408
C	0.505667	2.203065	-0.090356
C	-1.229017	0.051844	-0.104124
C	-0.853410	2.429419	-0.086211
C	-1.731990	1.348629	-0.097367
C	5.055518	-1.139343	1.426092
C	6.526254	0.323805	1.165628
C	-3.968269	0.628356	0.016423
C	-4.265783	0.111485	1.266796
C	-4.617185	0.171650	-1.117084
C	-5.224609	-0.881069	1.383962
C	-5.579893	-0.818368	-0.999572
C	-5.875041	-1.344191	0.249009
H	4.217367	0.083731	-2.613066
H	2.472473	-0.595047	1.616877
H	2.764635	1.095820	2.024917
H	4.256853	2.408972	-2.127197
H	2.494371	2.502031	-2.278011
H	2.425290	0.621139	-4.222350
H	1.199943	0.490404	-2.959939
H	2.114815	-0.935036	-3.463995
H	1.168381	3.057340	-0.072088
H	-1.889337	-0.804438	-0.105606
H	-1.245042	3.437305	-0.071844
H	4.543287	-2.079023	1.564791
H	7.466951	0.839185	1.046235
H	-3.764688	0.489410	2.148675
H	-4.385577	0.594350	-2.085766
H	-5.469795	-1.287204	2.355287
H	-6.099508	-1.177434	-1.876776
H	5.096743	1.903600	0.946991

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.732197
Cl2	C27	1.721015
O3	C10	1.428157
O3	C9	1.384351
O4	C9	1.403971
O4	C12	1.424485
O5	C19	1.342298
O5	C22	1.377882
N6	C11	1.452689
N6	C20	1.324873
N6	N7	1.337337
N7	H45	1.013615
N7	C21	1.328365
N8	C20	1.322108
N8	C21	1.316409
C9	C11	1.530652
C9	C13	1.517579
C10	C12	1.542687
C10	H28	1.092883
C10	C14	1.512656
C11	H29	1.088259
C11	H30	1.090554
C12	H31	1.089809
C12	H32	1.093801
C13	C16	1.395326
C13	C15	1.393384
C14	H34	1.090053
C14	H35	1.088711
C14	H33	1.090848
C15	C17	1.385184
C16	C18	1.377804
C16	H36	1.081346
C17	H37	1.081316
C17	C19	1.390927
C18	H38	1.081395
C18	C19	1.392887
C20	H39	1.079174
C21	H40	1.079251
C22	C24	1.383658
C22	C23	1.385317
C23	C25	1.385005
C23	H41	1.082420
C24	H42	1.081972
C24	C26	1.385912
C25	H43	1.080988
C25	C27	1.387682
C26	H44	1.080932
C26	C27	1.386563

Total SCF energy

	Value	Units
Total Energy	-2045.04068840	Eh
Nuclear Repulsion	2755.26578231	Eh
Electronic Energy	-4800.30647071	Eh
One Electron Energy	-8257.07250568	Eh
Two Electron Energy	3456.76603497	Eh
Potential Energy	-4084.12265743	Eh
Kinetic Energy	2039.08196904	Eh
Virial Ratio	2.00292226

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	25.02739	-18.53441	6.49298
y	15.98074	-14.17739	1.80335
z	-9.59036	10.34610	0.75574
μ [Debye]			17.23595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.0406884	Eh
Dispersion correction	-0.02563076	Eh
Final Single Point Energy	-2045.06631915	Eh
Nuclear Repulsion	2755.26578231	Eh

Report data

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