difenoconazole_RR_CONF121_gas

Title:	difenoconazole_RR_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466328
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_CONF121_gas
Cl	-2.483061	0.393974	3.032242
Cl	7.090647	0.046436	-1.556306
O	-2.995119	-1.640572	-0.955873
O	-3.588303	-1.691970	1.207181
O	2.177147	1.038943	1.462341
N	-3.472218	1.157632	-1.037001
N	-3.949230	1.050036	-2.284934
N	-2.316338	2.487638	-2.206847
C	-3.016657	-0.902061	0.224648
C	-3.361652	-2.998066	-0.670711
C	-3.966980	0.301506	0.029080
C	-3.302380	-3.031191	0.851372
C	-1.608491	-0.432377	0.575517
C	-2.429823	-3.962495	-1.362164
C	-1.296028	0.178467	1.794578
C	-0.576469	-0.542210	-0.352900
C	-0.025361	0.650407	2.066152
C	0.704420	-0.072905	-0.108512
C	0.984736	0.526777	1.114848
C	-2.478705	2.015432	-0.973018
C	-3.241445	1.866639	-2.991145
C	3.300674	0.773255	0.713068
C	3.823492	-0.508989	0.648789
C	3.934210	1.830368	0.084576
C	4.990951	-0.734212	-0.061048
C	5.108369	1.606695	-0.616827
C	5.630432	0.324827	-0.689962
H	-4.388550	-3.156623	-1.017623
H	-4.056322	0.890128	0.940183
H	-4.955062	-0.040522	-0.270834
H	-4.050668	-3.678450	1.305246
H	-2.310509	-3.331684	1.210235
H	-1.399481	-3.827271	-1.031724
H	-2.466824	-3.844156	-2.444029
H	-2.723829	-4.988267	-1.137954
H	-0.777796	-1.016742	-1.303310
H	0.196455	1.104327	3.022873
H	1.470478	-0.190018	-0.862865
H	-1.914269	2.288899	-0.095651
H	-3.361551	2.042334	-4.047200
H	3.336826	-1.328803	1.161509
H	3.528286	2.830209	0.161925
H	5.411175	-1.728816	-0.111319
H	5.618040	2.428968	-1.098893
H	-1.635201	3.176448	-2.492852

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	1.728382
Cl2	C27	1.720547
O3	C10	1.434731
O3	C9	1.392657
O4	C12	1.414873
O4	C9	1.384235
O5	C22	1.376340
O5	C19	1.343469
N6	C20	1.314147
N6	N7	1.340319
N6	C11	1.454053
N7	C21	1.290943
N8	H45	1.010052
N8	C20	1.331043
N8	C21	1.362566
C9	C11	1.545941
C9	C13	1.525334
C10	C12	1.523597
C10	H28	1.095449
C10	C14	1.508819
C11	H30	1.087767
C11	H29	1.088378
C12	H32	1.096762
C12	H31	1.088522
C13	C15	1.398883
C13	C16	1.392512
C14	H35	1.090375
C14	H34	1.088947
C14	H33	1.090450
C15	C17	1.382416
C16	H36	1.081199
C16	C18	1.385875
C17	C19	1.393040
C17	H37	1.081925
C18	H38	1.081485
C18	C19	1.390973
C20	H39	1.078492
C21	H40	1.077287
C22	C24	1.383423
C22	C23	1.386225
C23	H41	1.082507
C23	C25	1.384758
C24	C26	1.385873
C24	H42	1.081868
C25	H43	1.080904
C25	C27	1.387816
C26	H44	1.080872
C26	C27	1.386032

Total SCF energy

	Value	Units
Total Energy	-2045.04819321	Eh
Nuclear Repulsion	2778.80267277	Eh
Electronic Energy	-4823.85086599	Eh
One Electron Energy	-8304.09621742	Eh
Two Electron Energy	3480.24535143	Eh
Potential Energy	-4084.13234626	Eh
Kinetic Energy	2039.08415305	Eh
Virial Ratio	2.00292486

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.18563	15.75598	-3.42966
y	-12.02448	13.99823	1.97375
z	-9.50733	7.00283	-2.50450
μ [Debye]			11.90330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04819321	Eh
Dispersion correction	-0.02566598	Eh
Final Single Point Energy	-2045.0738592	Eh
Nuclear Repulsion	2778.80267277	Eh

Report data

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