difenoconazole_RS_CONF53_gas

Title:	difenoconazole_RS_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209979
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_CONF53_gas
Cl	2.558660	0.594613	-2.725689
Cl	-7.004294	1.347870	1.635619
O	3.886688	1.008176	-0.113936
O	3.092267	0.039419	1.717806
O	-2.270912	0.190621	-1.606337
N	2.921706	-2.481475	0.275655
N	2.101570	-3.071115	-0.599262
N	1.868978	-3.989774	1.432298
C	3.075428	-0.033169	0.315495
C	3.624185	2.097649	0.749325
C	3.725249	-1.353188	-0.106615
C	3.273571	1.395725	2.073931
C	1.644828	0.079661	-0.201233
C	4.827622	3.007387	0.810995
C	1.330898	0.340034	-1.534256
C	0.579081	-0.155200	0.660432
C	0.021030	0.398939	-1.976083
C	-0.740069	-0.117834	0.243435
C	-1.016413	0.167095	-1.085491
C	2.764312	-3.038186	1.486489
C	1.493110	-3.967748	0.135567
C	-3.340849	0.463806	-0.803757
C	-4.409353	-0.418267	-0.820024
C	-3.397811	1.620420	-0.036858
C	-5.543722	-0.143715	-0.072748
C	-4.526265	1.889799	0.718283
C	-5.595340	1.006536	0.697451
H	2.755490	2.659512	0.381701
H	4.711100	-1.426496	0.355061
H	3.847579	-1.385367	-1.186887
H	4.083860	1.461334	2.805261
H	2.368155	1.811339	2.525569
H	5.705585	2.474614	1.177446
H	5.058708	3.417427	-0.171248
H	4.632845	3.844902	1.481528
H	0.785409	-0.393963	1.694283
H	-0.197894	0.609000	-3.013969
H	-1.532636	-0.325568	0.949200
H	3.315705	-2.722203	2.357852
H	0.754563	-4.635681	-0.278618
H	-4.355999	-1.314927	-1.423023
H	-2.567337	2.314747	-0.030248
H	-6.380866	-0.827719	-0.086519
H	-4.576520	2.789908	1.315185

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	1.729660
Cl2	C27	1.726795
O3	C10	1.414595
O3	C9	1.388147
O4	C12	1.413953
O4	C9	1.404289
O5	C22	1.365112
O5	C19	1.358529
N6	C11	1.436956
N6	C20	1.341946
N6	N7	1.336330
N7	C21	1.309255
N8	C21	1.350286
N8	C20	1.307700
C9	C11	1.530652
C9	C13	1.525239
C10	C12	1.539548
C10	C14	1.509863
C10	H28	1.097938
C11	H29	1.091064
C11	H30	1.087652
C12	H32	1.093842
C12	H31	1.093488
C13	C15	1.394022
C13	C16	1.390483
C14	H35	1.090405
C14	H33	1.090391
C14	H34	1.089190
C15	C17	1.383631
C16	C18	1.383994
C16	H36	1.080938
C17	C19	1.386793
C17	H37	1.081324
C18	C19	1.386937
C18	H38	1.081397
C20	H39	1.078496
C21	H40	1.078488
C22	C24	1.388933
C22	C23	1.385647
C23	C25	1.385855
C23	H41	1.081875
C24	C26	1.384273
C24	H42	1.082507
C25	C27	1.385261
C25	H43	1.081139
C26	C27	1.386906
C26	H44	1.081209

Total SCF energy

	Value	Units
Total Energy	-2044.66916793	Eh
Nuclear Repulsion	2754.73755852	Eh
Electronic Energy	-4799.40672645	Eh
One Electron Energy	-8279.87411696	Eh
Two Electron Energy	3480.46739051	Eh
Potential Energy	-4083.38807778	Eh
Kinetic Energy	2038.71890985	Eh
Virial Ratio	2.00291863
Dispersion correction	-0.025029066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.13902	-22.52584	0.61318
y	5.11614	-3.66061	1.45553
z	9.74712	-9.20654	0.54058
μ [Debye]			4.24319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66916793	Eh
Final Single Point Energy	-2044.694197
Nuclear Repulsion	2754.73755852	Eh
Dispersion correction	-0.025029066	Eh

Report data

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