difenoconazole_RR_CONF78_gas

Title:	difenoconazole_RR_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466352
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_CONF78_gas
Cl	-0.512890	-1.219948	-2.089106
Cl	7.113969	0.217266	-0.830743
O	-2.974329	-2.238389	-0.726993
O	-3.963783	-0.947214	0.787117
O	1.915436	1.067539	1.722284
N	-3.699276	1.307726	-0.900940
N	-2.814631	2.237010	-1.285346
N	-4.214621	3.059401	0.163489
C	-3.016819	-0.946693	-0.244237
C	-3.218289	-3.128727	0.360398
C	-3.586627	-0.067097	-1.367900
C	-3.897500	-2.224688	1.409110
C	-1.671672	-0.427360	0.247767
C	-1.951644	-3.791502	0.859074
C	-0.507182	-0.511378	-0.513382
C	-1.564019	0.187037	1.495076
C	0.708516	-0.027590	-0.056893
C	-0.365810	0.674200	1.976656
C	0.783453	0.564038	1.198739
C	-4.548351	1.784052	-0.019883
C	-3.136513	3.303709	-0.632410
C	3.120808	0.844847	1.094276
C	3.726858	-0.399283	1.167966
C	3.733107	1.895185	0.433957
C	4.959952	-0.593972	0.568425
C	4.971246	1.703186	-0.158910
C	5.577675	0.458373	-0.092391
H	-3.909072	-3.888368	-0.011447
H	-4.573255	-0.424737	-1.661863
H	-2.936760	-0.053962	-2.238741
H	-4.911831	-2.539930	1.652943
H	-3.316012	-2.175502	2.335005
H	-2.191261	-4.496156	1.656600
H	-1.240508	-3.065005	1.253309
H	-1.465199	-4.350155	0.061125
H	-2.439843	0.268513	2.124772
H	1.583590	-0.117329	-0.685856
H	-0.307076	1.127373	2.957074
H	-5.349749	1.247026	0.459520
H	-2.633812	4.253714	-0.703893
H	3.248544	-1.212854	1.697947
H	3.254735	2.864751	0.394646
H	5.443409	-1.559227	0.622595
H	5.461553	2.520226	-0.669243
H	-4.681332	3.713399	0.776159

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	1.727718
Cl2	C27	1.721481
O3	C10	1.426407
O3	C9	1.379615
O4	C12	1.422395
O4	C9	1.400154
O5	C22	1.377283
O5	C19	1.344990
N6	C11	1.456324
N6	C20	1.313041
N6	N7	1.339378
N7	C21	1.291426
N8	C20	1.330983
N8	H45	1.010395
N8	C21	1.362152
C9	C13	1.523547
C9	C11	1.536551
C10	H28	1.092018
C10	C14	1.514047
C10	C12	1.542210
C11	H30	1.086676
C11	H29	1.089842
C12	H32	1.094454
C12	H31	1.089816
C13	C15	1.393716
C13	C16	1.394580
C14	H33	1.090872
C14	H34	1.090382
C14	H35	1.088781
C15	C17	1.385769
C16	C18	1.380200
C16	H36	1.081768
C17	H37	1.081389
C17	C19	1.390054
C18	C19	1.392155
C18	H38	1.081682
C20	H39	1.077248
C21	H40	1.077185
C22	C24	1.383525
C22	C23	1.385852
C23	C25	1.384873
C23	H41	1.082387
C24	C26	1.386125
C24	H42	1.081870
C25	H43	1.080917
C25	C27	1.387692
C26	H44	1.080923
C26	C27	1.386268

Total SCF energy

	Value	Units
Total Energy	-2045.04810521	Eh
Nuclear Repulsion	2806.24439111	Eh
Electronic Energy	-4851.29249632	Eh
One Electron Energy	-8359.92664669	Eh
Two Electron Energy	3508.63415037	Eh
Potential Energy	-4084.13187428	Eh
Kinetic Energy	2039.08376907	Eh
Virial Ratio	2.00292501

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-28.08934	21.50509	-6.58425
y	-6.28316	9.01765	2.73449
z	13.35091	-12.41703	0.93388
μ [Debye]			18.27656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04810521	Eh
Dispersion correction	-0.02640042	Eh
Final Single Point Energy	-2045.07450563	Eh
Nuclear Repulsion	2806.24439111	Eh

Report data

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