difenoconazole_RR_CONF109_gas

Title:	difenoconazole_RR_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210259
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_RR_CONF109_gas
Cl	1.507477	-0.454624	2.914425
Cl	-7.087930	-2.133550	-2.797158
O	3.108553	-0.336382	0.453753
O	2.485617	0.986163	-1.254467
O	-3.165712	-0.406370	1.190326
N	4.106892	2.333883	0.612190
N	5.074651	1.906673	1.428620
N	5.955763	2.966367	-0.341284
C	2.297784	0.745786	0.113853
C	3.855842	-0.757708	-0.675080
C	2.727057	2.020085	0.856805
C	3.045979	-0.177057	-1.823575
C	0.838514	0.424823	0.415161
C	3.980220	-2.262936	-0.682779
C	0.407585	-0.118080	1.625448
C	-0.138055	0.698796	-0.536740
C	-0.926993	-0.408220	1.856687
C	-1.478952	0.427559	-0.326574
C	-1.870508	-0.138589	0.877812
C	4.652185	2.958834	-0.443226
C	6.162782	2.308845	0.820586
C	-4.037009	-0.803052	0.217677
C	-5.298068	-0.227745	0.211159
C	-3.713959	-1.792095	-0.702493
C	-6.242835	-0.642033	-0.713660
C	-4.654844	-2.197997	-1.633680
C	-5.915822	-1.621866	-1.636677
H	4.854655	-0.303187	-0.646411
H	2.594524	1.901204	1.929742
H	2.102703	2.852487	0.528078
H	3.651411	0.109301	-2.683313
H	2.265079	-0.873376	-2.156725
H	4.504995	-2.614580	0.204171
H	4.547656	-2.590967	-1.554514
H	2.999528	-2.738935	-0.710499
H	0.158350	1.140829	-1.477482
H	-1.237113	-0.839740	2.798466
H	-2.203699	0.662428	-1.094528
H	4.068073	3.388667	-1.241473
H	7.143229	2.130249	1.233443
H	-5.541843	0.537887	0.935506
H	-2.734970	-2.253469	-0.694239
H	-7.228110	-0.197281	-0.717857
H	-4.408326	-2.969090	-2.350163

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	1.727566
Cl2	C27	1.726955
O3	C10	1.417822
O3	C9	1.394262
O4	C12	1.411017
O4	C9	1.401914
O5	C22	1.364757
O5	C19	1.359016
N6	C11	1.436054
N6	C20	1.342316
N6	N7	1.336272
N7	C21	1.309762
N8	C21	1.350975
N8	C20	1.307580
C9	C11	1.536259
C9	C13	1.524229
C10	C12	1.520551
C10	C14	1.510378
C10	H28	1.097743
C11	H30	1.091225
C11	H29	1.087608
C12	H32	1.098023
C12	H31	1.089816
C13	C15	1.394718
C13	C16	1.390994
C14	H34	1.090647
C14	H35	1.090459
C14	H33	1.088909
C15	C17	1.385190
C16	C18	1.384104
C16	H36	1.080854
C17	C19	1.386044
C17	H37	1.081356
C18	C19	1.387222
C18	H38	1.081746
C20	H39	1.078490
C21	H40	1.078714
C22	C24	1.388985
C22	C23	1.386106
C23	C25	1.385464
C23	H41	1.081803
C24	C26	1.384605
C24	H42	1.082291
C25	C27	1.385269
C25	H43	1.081013
C26	C27	1.386363
C26	H44	1.081066

Total SCF energy

	Value	Units
Total Energy	-2044.66938506	Eh
Nuclear Repulsion	2696.83326397	Eh
Electronic Energy	-4741.50264903	Eh
One Electron Energy	-8163.75849748	Eh
Two Electron Energy	3422.25584845	Eh
Potential Energy	-4083.38395759	Eh
Kinetic Energy	2038.71457253	Eh
Virial Ratio	2.00292087
Dispersion correction	-0.024163596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.41728	-23.32910	-0.91182
y	1.29823	-1.69973	-0.40150
z	-7.37274	6.59281	-0.77992
μ [Debye]			3.21605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66938506	Eh
Final Single Point Energy	-2044.69354866
Nuclear Repulsion	2696.83326397	Eh
Dispersion correction	-0.024163596	Eh

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