difenoconazole_RS_CONF92_gas

Title:	difenoconazole_RS_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209954
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_CONF92_gas
Cl	0.024463	-1.935244	0.160190
Cl	-7.451661	0.204849	-1.864072
O	2.703468	-1.018622	-0.626725
O	3.537548	0.891756	0.174950
O	-2.548473	2.418131	0.442549
N	4.059062	-1.481933	1.771604
N	5.225615	-0.932955	2.121447
N	5.519390	-3.066497	1.491109
C	2.564853	-0.077867	0.397507
C	3.514477	-0.485252	-1.666276
C	2.836964	-0.731601	1.758245
C	3.718743	0.963620	-1.221053
C	1.166469	0.537422	0.393699
C	4.805762	-1.267003	-1.796364
C	-0.004084	-0.207702	0.277050
C	1.020711	1.913929	0.548101
C	-1.258709	0.384377	0.281818
C	-0.214799	2.531780	0.545132
C	-1.360872	1.762521	0.403877
C	4.254235	-2.752848	1.389467
C	6.070457	-1.918249	1.941032
C	-3.664786	1.857093	-0.111103
C	-3.699391	1.478684	-1.446768
C	-4.792773	1.729211	0.682548
C	-4.866834	0.965308	-1.985137
C	-5.965182	1.225766	0.141156
C	-5.995470	0.840653	-1.188867
H	2.951402	-0.534466	-2.603126
H	2.015595	-1.399154	2.015656
H	2.893812	0.038966	2.525673
H	4.721197	1.341716	-1.421750
H	2.988723	1.638163	-1.685313
H	5.438524	-1.144423	-0.916721
H	4.611015	-2.330537	-1.928677
H	5.366234	-0.921341	-2.666525
H	1.906492	2.522759	0.665945
H	-2.139812	-0.237120	0.197658
H	-0.296604	3.604555	0.655970
H	3.454779	-3.394648	1.053771
H	7.123216	-1.809253	2.149792
H	-2.821253	1.586429	-2.070299
H	-4.756005	2.031110	1.720679
H	-4.899752	0.669764	-3.024390
H	-6.848709	1.128656	0.756276

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	1.731725
Cl2	C27	1.726453
O3	C10	1.422282
O3	C9	1.397600
O4	C12	1.409546
O4	C9	1.391343
O5	C22	1.366546
O5	C19	1.357098
N6	C11	1.434120
N6	C20	1.341397
N6	N7	1.335894
N7	C21	1.310386
N8	C21	1.350770
N8	C20	1.307411
C9	C11	1.533956
C9	C13	1.527767
C10	C12	1.529437
C10	C14	1.515082
C10	H28	1.094150
C11	H29	1.089282
C11	H30	1.089014
C12	H32	1.097030
C12	H31	1.090023
C13	C16	1.392787
C13	C15	1.392484
C14	H35	1.091234
C14	H33	1.090498
C14	H34	1.089283
C15	C17	1.387323
C16	C18	1.381388
C16	H36	1.081281
C17	C19	1.387306
C17	H37	1.081519
C18	C19	1.387514
C18	H38	1.081584
C20	H39	1.078763
C21	H40	1.078778
C22	C23	1.388665
C22	C24	1.385132
C23	C25	1.384312
C23	H41	1.082371
C24	C26	1.386039
C24	H42	1.081763
C25	C27	1.386868
C25	H43	1.080961
C26	C27	1.384988
C26	H44	1.080936

Total SCF energy

	Value	Units
Total Energy	-2044.66897377	Eh
Nuclear Repulsion	2715.98210085	Eh
Electronic Energy	-4760.65107462	Eh
One Electron Energy	-8202.03175710	Eh
Two Electron Energy	3441.38068248	Eh
Potential Energy	-4083.38627498	Eh
Kinetic Energy	2038.71730121	Eh
Virial Ratio	2.00291932
Dispersion correction	-0.025018638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.38838	-31.17597	-0.78758
y	4.73363	-3.66298	1.07065
z	-2.05378	1.35960	-0.69418
μ [Debye]			3.81138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66897377	Eh
Final Single Point Energy	-2044.69399241
Nuclear Repulsion	2715.98210085	Eh
Dispersion correction	-0.025018638	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License