difenoconazole_RS_CONF121_gas

Title:	difenoconazole_RS_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210028
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_CONF121_gas
Cl	2.600909	1.044032	-2.548653
Cl	-7.008790	0.925536	1.817750
O	3.907787	0.994241	0.083174
O	3.079809	-0.226667	1.751241
O	-2.243904	0.526285	-1.557343
N	2.834192	-2.479452	-0.234621
N	2.654232	-3.196711	0.877600
N	1.307571	-3.935306	-0.757894
C	3.074440	-0.091935	0.365149
C	4.012647	1.819947	1.234088
C	3.707023	-1.340476	-0.265067
C	3.149760	1.083425	2.266579
C	1.653622	0.123673	-0.152081
C	5.467080	1.957278	1.634188
C	1.357293	0.619825	-1.420151
C	0.575041	-0.266887	0.635679
C	0.053033	0.766974	-1.860433
C	-0.738183	-0.140607	0.218364
C	-0.997652	0.389871	-1.037255
C	2.015003	-2.928253	-1.197805
C	1.735461	-4.058238	0.516659
C	-3.324010	0.612640	-0.724994
C	-3.427823	1.626852	0.217588
C	-4.349687	-0.304471	-0.883811
C	-4.563283	1.720327	1.003956
C	-5.491151	-0.205806	-0.103678
C	-5.590903	0.803482	0.839644
H	3.593238	2.805302	1.007020
H	4.629787	-1.582174	0.261672
H	3.951063	-1.124757	-1.304505
H	3.600956	1.041545	3.258459
H	2.154096	1.534048	2.354953
H	5.569919	2.652768	2.468040
H	5.882342	0.995993	1.940256
H	6.064955	2.340026	0.807564
H	0.770212	-0.703565	1.605435
H	-0.151680	1.162928	-2.845716
H	-1.540239	-0.471835	0.863840
H	1.975245	-2.495030	-2.185761
H	1.364167	-4.809626	1.195687
H	-2.629415	2.348179	0.335251
H	-4.258299	-1.089979	-1.621957
H	-4.651700	2.510082	1.736847
H	-6.295847	-0.916894	-0.227477

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	1.732065
Cl2	C27	1.726845
O3	C10	1.420348
O3	C9	1.397768
O4	C12	1.409542
O4	C9	1.392635
O5	C22	1.366342
O5	C19	1.357293
N6	C11	1.435279
N6	C20	1.341721
N6	N7	1.335620
N7	C21	1.310209
N8	C21	1.350069
N8	C20	1.306957
C9	C11	1.534988
C9	C13	1.527330
C10	C12	1.533974
C10	C14	1.514700
C10	H28	1.094709
C11	H29	1.089663
C11	H30	1.089276
C12	H32	1.096457
C12	H31	1.090485
C13	C15	1.393549
C13	C16	1.391560
C14	H34	1.090958
C14	H33	1.090684
C14	H35	1.089614
C15	C17	1.384412
C16	C18	1.383711
C16	H36	1.081298
C17	C19	1.387000
C17	H37	1.081420
C18	C19	1.387555
C18	H38	1.081501
C20	H39	1.079500
C21	H40	1.078667
C22	C23	1.388475
C22	C24	1.385037
C23	C25	1.384334
C23	H41	1.082411
C24	C26	1.386103
C24	H42	1.081774
C25	C27	1.386941
C25	H43	1.081046
C26	C27	1.385088
C26	H44	1.080975

Total SCF energy

	Value	Units
Total Energy	-2044.66680152	Eh
Nuclear Repulsion	2756.14331803	Eh
Electronic Energy	-4800.81011955	Eh
One Electron Energy	-8282.57779202	Eh
Two Electron Energy	3481.76767247	Eh
Potential Energy	-4083.38801081	Eh
Kinetic Energy	2038.72120929	Eh
Virial Ratio	2.00291633
Dispersion correction	-0.025231543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.32911	-23.89464	0.43446
y	1.70606	-0.39057	1.31549
z	9.96894	-9.56237	0.40657
μ [Debye]			3.66985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66680152	Eh
Final Single Point Energy	-2044.69203306
Nuclear Repulsion	2756.14331803	Eh
Dispersion correction	-0.025231543	Eh

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