difenoconazole_RS_CONF117_gas

Title:	difenoconazole_RS_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438415
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF117_gas
Cl	2.133369	1.359016	2.978725
Cl	-6.587057	0.321739	-2.939566
O	3.362215	-0.166058	-1.088779
O	3.878172	1.205587	0.584807
O	-2.455002	0.696279	1.188264
N	2.887194	-2.286113	0.933781
N	3.062447	-3.103591	-0.107934
N	1.350383	-3.806428	1.160471
C	3.125280	0.078305	0.265357
C	3.757849	1.047182	-1.716189
C	3.667513	-1.092023	1.096203
C	3.804390	2.041131	-0.546170
C	1.632094	0.289996	0.508917
C	5.088808	0.846432	-2.410002
C	1.110834	0.841556	1.679014
C	0.713119	-0.145169	-0.439774
C	-0.251176	0.984198	1.876504
C	-0.655133	-0.023927	-0.266614
C	-1.137594	0.551472	0.899830
C	1.855077	-2.716592	1.676034
C	2.124286	-4.000092	0.070857
C	-3.383856	0.598865	0.189061
C	-4.289329	-0.448298	0.223645
C	-3.456459	1.559762	-0.809699
C	-5.282982	-0.532843	-0.739236
C	-4.443252	1.472229	-1.776886
C	-5.353201	0.426199	-1.736385
H	2.997119	1.343306	-2.446741
H	3.662435	-0.817306	2.150434
H	4.694782	-1.299219	0.799188
H	4.683232	2.686642	-0.560707
H	2.908893	2.672714	-0.515845
H	5.038149	0.020551	-3.118762
H	5.371223	1.743723	-2.962088
H	5.877335	0.627267	-1.688836
H	1.081923	-0.612240	-1.342021
H	-0.630013	1.422862	2.789503
H	-1.325542	-0.392500	-1.030741
H	1.519164	-2.209362	2.568021
H	1.995961	-4.829931	-0.606416
H	-4.223077	-1.191542	1.006934
H	-2.750956	2.380430	-0.829125
H	-5.995750	-1.345163	-0.714095
H	-4.508760	2.220035	-2.554798

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	1.732799
Cl2	C27	1.726545
O3	C9	1.396258
O3	C10	1.422013
O4	C9	1.392717
O4	C12	1.408079
O5	C19	1.356365
O5	C22	1.367723
N6	C20	1.342206
N6	C11	1.435663
N6	N7	1.335722
N7	C21	1.309896
N8	C20	1.307006
N8	C21	1.350441
C9	C13	1.527658
C9	C11	1.534272
C10	C14	1.514308
C10	H28	1.095493
C10	C12	1.535918
C11	H30	1.089234
C11	H29	1.089449
C12	H31	1.090532
C12	H32	1.096235
C13	C16	1.390647
C13	C15	1.394653
C14	H34	1.090728
C14	H35	1.090820
C14	H33	1.089489
C15	C17	1.383626
C16	C18	1.384485
C16	H36	1.080843
C17	C19	1.388121
C17	H37	1.081439
C18	H38	1.081288
C18	C19	1.387243
C20	H39	1.079704
C21	H40	1.078795
C22	C24	1.387846
C22	C23	1.384784
C23	H41	1.081824
C23	C25	1.386230
C24	H42	1.082408
C24	C26	1.384512
C25	C27	1.385279
C25	H43	1.080988
C26	C27	1.387021
C26	H44	1.081042

Total SCF energy

	Value	Units
Total Energy	-2044.66722479	Eh
Nuclear Repulsion	2755.31947508	Eh
Electronic Energy	-4799.98669987	Eh
One Electron Energy	-8280.90389696	Eh
Two Electron Energy	3480.91719709	Eh
Potential Energy	-4083.38591835	Eh
Kinetic Energy	2038.71869356	Eh
Virial Ratio	2.00291778
Dispersion correction	-0.025232176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.40471	-24.12703	0.27768
y	0.56871	0.78221	1.35091
z	-8.77510	8.33154	-0.44356
μ [Debye]			3.68238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66722479	Eh
Final Single Point Energy	-2044.69245697
Nuclear Repulsion	2755.31947508	Eh
Dispersion correction	-0.025232176	Eh

Report data

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