difenoconazole_RS_CONF22_gas

Title:	difenoconazole_RS_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210000
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_CONF22_gas
Cl	2.469550	0.049216	-2.658745
Cl	-6.765924	-1.034088	0.666995
O	4.291830	0.144650	-0.326447
O	3.491962	-0.064392	1.733545
O	-1.900596	1.797079	-0.957649
N	1.787268	-2.339326	0.527061
N	1.419663	-2.476784	1.804010
N	-0.342057	-2.769336	0.447063
C	3.196015	-0.317094	0.390278
C	4.705552	1.336875	0.315114
C	3.084551	-1.836796	0.167027
C	4.342008	1.063415	1.783937
C	1.889052	0.370175	-0.004063
C	6.172429	1.581987	0.057658
C	1.474705	0.531245	-1.323290
C	0.987031	0.732792	0.994124
C	0.212639	1.011610	-1.638472
C	-0.273745	1.217783	0.704950
C	-0.663216	1.341694	-0.619847
C	0.720374	-2.504266	-0.268691
C	0.140266	-2.739377	1.709342
C	-2.994910	1.090227	-0.544522
C	-4.198151	1.781780	-0.503303
C	-2.950625	-0.258528	-0.215002
C	-5.360344	1.127130	-0.135158
C	-4.116558	-0.908308	0.159742
C	-5.315419	-0.217507	0.199410
H	4.116586	2.182046	-0.065346
H	3.847874	-2.348698	0.751304
H	3.249974	-2.054693	-0.887129
H	5.218566	0.815478	2.387933
H	3.838967	1.918643	2.243081
H	6.495780	2.490392	0.566593
H	6.778793	0.752884	0.422853
H	6.368378	1.711481	-1.005771
H	1.274094	0.600465	2.027373
H	-0.096685	1.110037	-2.669964
H	-0.956931	1.474841	1.503620
H	0.769908	-2.427500	-1.344327
H	-0.468509	-2.925068	2.580190
H	-4.222544	2.831514	-0.764049
H	-2.029707	-0.827403	-0.239034
H	-6.297414	1.665360	-0.103964
H	-4.078061	-1.958359	0.414140

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	1.733640
Cl2	C27	1.728990
O3	C10	1.415686
O3	C9	1.388421
O4	C12	1.413176
O4	C9	1.398502
O5	C22	1.366688
O5	C19	1.361101
N6	C11	1.437047
N6	C20	1.341152
N6	N7	1.335899
N7	C21	1.309494
N8	C21	1.351622
N8	C20	1.308176
C9	C11	1.540052
C9	C13	1.528396
C10	C12	1.537656
C10	C14	1.509335
C10	H28	1.098155
C11	H30	1.089077
C11	H29	1.089075
C12	H32	1.093288
C12	H31	1.092995
C13	C16	1.393381
C13	C15	1.392116
C14	H33	1.090307
C14	H34	1.090164
C14	H35	1.089057
C15	C17	1.386687
C16	C18	1.381446
C16	H36	1.080518
C17	C19	1.383356
C17	H37	1.081363
C18	C19	1.386409
C18	H38	1.081987
C20	H39	1.079509
C21	H40	1.078640
C22	C24	1.389131
C22	C23	1.388428
C23	C25	1.383759
C23	H41	1.081908
C24	C26	1.386379
C24	H42	1.082722
C25	C27	1.386363
C25	H43	1.081094
C26	C27	1.384214
C26	H44	1.081114

Total SCF energy

	Value	Units
Total Energy	-2044.66728112	Eh
Nuclear Repulsion	2824.28986024	Eh
Electronic Energy	-4868.95714137	Eh
One Electron Energy	-8418.95633318	Eh
Two Electron Energy	3549.99919182	Eh
Potential Energy	-4083.39374179	Eh
Kinetic Energy	2038.72646067	Eh
Virial Ratio	2.00291399
Dispersion correction	-0.027429167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.59759	-25.98554	1.61205
y	7.75353	-6.69032	1.06321
z	8.28043	-8.33169	-0.05126
μ [Debye]			4.91017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66728112	Eh
Final Single Point Energy	-2044.69471029
Nuclear Repulsion	2824.28986024	Eh
Dispersion correction	-0.027429167	Eh

Report data

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