difenoconazole_RR_CONF106_gas

Title:	difenoconazole_RR_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438575
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_RR_CONF106_gas
Cl	1.647390	-0.636094	2.834544
Cl	-7.228460	-1.788623	-2.629104
O	3.167558	-0.401599	0.331684
O	2.492175	0.998875	-1.293044
O	-3.082123	-0.472589	1.287701
N	4.166307	2.269114	0.579917
N	5.165746	1.794966	1.329560
N	5.975741	2.959465	-0.408378
C	2.347894	0.694292	0.068251
C	3.913279	-0.738419	-0.825860
C	2.797386	1.934577	0.856757
C	3.071930	-0.118810	-1.930304
C	0.899050	0.360188	0.401975
C	4.080018	-2.236624	-0.916215
C	0.506059	-0.234053	1.601164
C	-0.108059	0.681171	-0.502065
C	-0.821854	-0.523705	1.867138
C	-1.443519	0.411542	-0.256183
C	-1.797799	-0.202549	0.936366
C	4.669073	2.955347	-0.458359
C	6.228917	2.235012	0.703427
C	-4.007879	-0.771555	0.330438
C	-3.765269	-1.717892	-0.657003
C	-5.240830	-0.143147	0.408281
C	-4.758348	-2.027304	-1.570842
C	-6.238118	-0.460939	-0.499586
C	-5.991017	-1.397587	-1.489817
H	4.899842	-0.258691	-0.784572
H	2.702200	1.763146	1.926606
H	2.158693	2.778346	0.590128
H	3.657389	0.227253	-2.782069
H	2.303095	-0.815969	-2.288676
H	3.113210	-2.739047	-0.958383
H	4.626394	-2.619302	-0.055471
H	4.645687	-2.500237	-1.810589
H	0.158231	1.162334	-1.432579
H	-1.102252	-0.993776	2.799774
H	-2.191679	0.686554	-0.987443
H	4.053124	3.430468	-1.205496
H	7.225011	2.033290	1.065111
H	-2.808416	-2.220527	-0.714524
H	-5.422011	0.588521	1.184335
H	-4.574562	-2.765181	-2.339285
H	-7.201617	0.025511	-0.438338

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	1.727860
Cl2	C27	1.726890
O3	C9	1.393637
O3	C10	1.417553
O4	C9	1.402395
O4	C12	1.411182
O5	C22	1.364829
O5	C19	1.358619
N6	C20	1.342277
N6	N7	1.336286
N6	C11	1.436141
N7	C21	1.309968
N8	C21	1.350941
N8	C20	1.307630
C9	C11	1.536910
C9	C13	1.523859
C10	C14	1.510160
C10	H28	1.097793
C10	C12	1.520388
C11	H30	1.091314
C11	H29	1.087670
C12	H32	1.097984
C12	H31	1.089966
C13	C15	1.394854
C13	C16	1.390894
C14	H34	1.088967
C14	H33	1.090378
C14	H35	1.090586
C15	C17	1.384916
C16	C18	1.384417
C16	H36	1.080872
C17	H37	1.081388
C17	C19	1.386343
C18	H38	1.081719
C18	C19	1.387370
C20	H39	1.078586
C21	H40	1.078754
C22	C23	1.389048
C22	C24	1.386046
C23	C25	1.384573
C23	H41	1.082367
C24	C26	1.385568
C24	H42	1.081862
C25	H43	1.081085
C25	C27	1.386572
C26	H44	1.081071
C26	C27	1.385253

Total SCF energy

	Value	Units
Total Energy	-2044.66949741	Eh
Nuclear Repulsion	2695.52741242	Eh
Electronic Energy	-4740.19690984	Eh
One Electron Energy	-8161.16462773	Eh
Two Electron Energy	3420.96771790	Eh
Potential Energy	-4083.38069928	Eh
Kinetic Energy	2038.71120186	Eh
Virial Ratio	2.00292258
Dispersion correction	-0.024155543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.64849	-23.57079	-0.92229
y	1.32775	-1.68734	-0.35959
z	-8.05157	7.29311	-0.75846
μ [Debye]			3.16981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66949741	Eh
Final Single Point Energy	-2044.69365296
Nuclear Repulsion	2695.52741242	Eh
Dispersion correction	-0.024155543	Eh

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