difenoconazole_RR_CONF91_gas

Title:	difenoconazole_RR_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438531
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_CONF91_gas
Cl	0.406046	-0.191594	1.995795
Cl	-7.613605	-0.813108	0.866254
O	3.081410	-0.284474	0.785820
O	3.421488	0.484065	-1.300404
O	-2.516715	-1.456534	-1.940673
N	3.691922	2.514707	0.613899
N	4.113230	2.476305	1.881528
N	5.720720	3.293402	0.547166
C	2.531579	0.511894	-0.216999
C	4.366552	-0.737518	0.395054
C	2.416106	1.978152	0.230201
C	4.297278	-0.607245	-1.118410
C	1.162694	-0.020929	-0.623637
C	4.598139	-2.141327	0.901675
C	0.166870	-0.356878	0.291557
C	0.853091	-0.163759	-1.972984
C	-1.071814	-0.830537	-0.114246
C	-0.377228	-0.624111	-2.403817
C	-1.343053	-0.962079	-1.468512
C	4.667973	2.998699	-0.170000
C	5.330035	2.953847	1.794856
C	-3.675659	-1.277447	-1.241372
C	-4.059826	-0.032137	-0.760497
C	-4.504459	-2.375919	-1.076576
C	-5.272368	0.107808	-0.107016
C	-5.723293	-2.233224	-0.433095
C	-6.100136	-0.992712	0.054534
H	5.135312	-0.066880	0.800646
H	1.743406	2.067469	1.080242
H	2.008163	2.571312	-0.589830
H	5.256082	-0.368356	-1.578424
H	3.899015	-1.519208	-1.582122
H	4.563013	-2.173360	1.989604
H	5.582075	-2.495970	0.592446
H	3.846261	-2.829582	0.514604
H	1.597588	0.097022	-2.711684
H	-1.808927	-1.097454	0.631048
H	-0.589837	-0.726065	-3.459364
H	4.562265	3.120726	-1.236407
H	5.957963	3.070000	2.664313
H	-3.421374	0.831511	-0.894823
H	-4.198546	-3.340589	-1.458910
H	-5.574515	1.075323	0.268796
H	-6.372499	-3.088330	-0.306712

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	1.728858
Cl2	C27	1.726770
O3	C10	1.417581
O3	C9	1.393615
O4	C9	1.402312
O4	C12	1.411059
O5	C22	1.365374
O5	C19	1.358273
N6	N7	1.336360
N6	C20	1.342170
N6	C11	1.436253
N7	C21	1.310028
N8	C21	1.350801
N8	C20	1.307461
C9	C11	1.537281
C9	C13	1.524172
C10	C12	1.520639
C10	C14	1.510290
C10	H28	1.097840
C11	H29	1.087691
C11	H30	1.091195
C12	H31	1.089948
C12	H32	1.097870
C13	C15	1.393595
C13	C16	1.391759
C14	H34	1.090653
C14	H33	1.088967
C14	H35	1.090339
C15	C17	1.386855
C16	C18	1.382471
C16	H36	1.080722
C17	H37	1.081685
C17	C19	1.387411
C18	H38	1.081562
C18	C19	1.386303
C20	H39	1.078559
C21	H40	1.078768
C22	C24	1.385896
C22	C23	1.389108
C23	H41	1.082383
C23	C25	1.384514
C24	C26	1.385636
C24	H42	1.081827
C25	H43	1.081024
C25	C27	1.386522
C26	C27	1.385158
C26	H44	1.081040

Total SCF energy

	Value	Units
Total Energy	-2044.66944776	Eh
Nuclear Repulsion	2707.29002717	Eh
Electronic Energy	-4751.95947492	Eh
One Electron Energy	-8184.77479954	Eh
Two Electron Energy	3432.81532462	Eh
Potential Energy	-4083.38060302	Eh
Kinetic Energy	2038.71115526	Eh
Virial Ratio	2.00292258
Dispersion correction	-0.024266999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.64771	-30.86129	-0.21357
y	-3.11958	2.26133	-0.85825
z	-8.90734	7.73671	-1.17062
μ [Debye]			3.72923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66944776	Eh
Final Single Point Energy	-2044.69371476
Nuclear Repulsion	2707.29002717	Eh
Dispersion correction	-0.024266999	Eh

Report data

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