difenoconazole_RR_CONF3_gas

Title:	difenoconazole_RR_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466228
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_CONF3_gas
Cl	0.639183	-1.724500	-0.109962
Cl	-7.054743	-2.555730	0.099172
O	2.937444	-0.121127	-1.035064
O	3.219520	1.952010	-0.303781
O	-3.065282	1.726287	0.044639
N	4.395351	-0.027292	1.314537
N	4.918842	-1.065745	0.654493
N	6.570890	0.040781	1.538082
C	2.518159	0.780696	-0.052656
C	3.229060	0.623640	-2.224748
C	2.971652	0.263954	1.316500
C	3.303410	2.075495	-1.714797
C	1.015390	0.983126	-0.035621
C	2.190230	0.404707	-3.301304
C	0.107682	-0.072637	-0.066192
C	0.486328	2.271050	0.053149
C	-1.261439	0.131063	-0.041551
C	-0.871768	2.504096	0.077888
C	-1.756434	1.429364	0.025180
C	5.424079	0.627343	1.834175
C	6.236455	-0.998307	0.800586
C	-3.991719	0.706370	0.060156
C	-4.586280	0.316183	-1.127201
C	-4.337089	0.109594	1.261538
C	-5.540326	-0.689094	-1.114542
C	-5.287363	-0.898259	1.273960
C	-5.880377	-1.297502	0.084617
H	4.206052	0.282891	-2.578942
H	2.427892	-0.634499	1.607170
H	2.798791	1.023473	2.077244
H	4.241038	2.573539	-1.959885
H	2.477397	2.678212	-2.106005
H	2.122308	-0.646205	-3.577838
H	2.463908	0.963981	-4.197144
H	1.203257	0.740893	-2.982816
H	1.156304	3.118713	0.103842
H	-1.926203	-0.720924	-0.073821
H	-1.257430	3.512651	0.139027
H	5.302056	1.518310	2.430617
H	6.913220	-1.716726	0.364463
H	-4.318384	0.801932	-2.056403
H	-3.878172	0.435111	2.186270
H	-6.017297	-0.996784	-2.034634
H	-5.568332	-1.368079	2.206199
H	4.334809	-1.646790	0.063200

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	1.735817
Cl2	C27	1.721187
O3	C10	1.433550
O3	C9	1.397931
O4	C9	1.388145
O4	C12	1.418891
O5	C22	1.377954
O5	C19	1.342246
N6	N7	1.337193
N6	C11	1.453185
N6	C20	1.325463
N7	C21	1.327402
N7	H45	1.014069
N8	C21	1.317365
N8	C20	1.321704
C9	C11	1.532079
C9	C13	1.516438
C10	C14	1.511976
C10	C12	1.540604
C10	H28	1.093653
C11	H29	1.089670
C11	H30	1.088798
C12	H31	1.089616
C12	H32	1.094810
C13	C16	1.395183
C13	C15	1.392661
C14	H35	1.090216
C14	H34	1.090970
C14	H33	1.088807
C15	C17	1.384411
C16	C18	1.378168
C16	H36	1.081652
C17	H37	1.081126
C17	C19	1.391064
C18	H38	1.081507
C18	C19	1.393004
C20	H39	1.079099
C21	H40	1.079046
C22	C23	1.384039
C22	C24	1.385186
C23	H41	1.082191
C23	C25	1.385982
C24	C26	1.385259
C24	H42	1.082449
C25	H43	1.081085
C25	C27	1.387003
C26	H44	1.081085
C26	C27	1.387659

Total SCF energy

	Value	Units
Total Energy	-2045.04155058	Eh
Nuclear Repulsion	2756.49879013	Eh
Electronic Energy	-4801.54034071	Eh
One Electron Energy	-8259.41481166	Eh
Two Electron Energy	3457.87447095	Eh
Potential Energy	-4084.11967796	Eh
Kinetic Energy	2039.07812738	Eh
Virial Ratio	2.00292457

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	24.78289	-18.65254	6.13036
y	14.68575	-14.57136	0.11439
z	-9.13154	9.52009	0.38855
μ [Debye]			15.61610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04155058	Eh
Dispersion correction	-0.02556822	Eh
Final Single Point Energy	-2045.0671188	Eh
Nuclear Repulsion	2756.49879013	Eh

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