difenoconazole_RR_CONF93_gas

Title:	difenoconazole_RR_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438529
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_CONF93_gas
Cl	0.202430	0.734516	1.906090
Cl	-7.170075	-2.542579	0.989131
O	2.790665	-0.188229	0.851947
O	3.387272	0.272744	-1.267401
O	-2.836389	-0.057478	-2.063166
N	4.127093	2.327232	0.499567
N	4.475411	2.297594	1.789259
N	6.290436	2.543195	0.494212
C	2.504333	0.631971	-0.238011
C	3.933042	-0.980346	0.572997
C	2.769631	2.111769	0.083367
C	3.944827	-0.983203	-0.947356
C	1.056018	0.443460	-0.672712
C	3.788288	-2.341690	1.210634
C	-0.019725	0.463561	0.213236
C	0.759443	0.268701	-2.021134
C	-1.326192	0.290199	-0.217447
C	-0.533642	0.084876	-2.475185
C	-1.580318	0.088585	-1.566480
C	5.224871	2.467300	-0.259735
C	5.777483	2.432486	1.738862
C	-3.810832	-0.643847	-1.306964
C	-3.606218	-1.853613	-0.655933
C	-5.048342	-0.022780	-1.254363
C	-4.642147	-2.435270	0.054619
C	-6.088425	-0.610999	-0.552609
C	-5.879593	-1.812306	0.104271
H	4.832894	-0.484591	0.959712
H	2.114653	2.454116	0.881080
H	2.565622	2.711941	-0.804741
H	4.945649	-1.042785	-1.374964
H	3.337398	-1.803858	-1.351342
H	3.708702	-2.257797	2.293412
H	4.662189	-2.955737	0.990066
H	2.902044	-2.857796	0.840550
H	1.567665	0.261525	-2.738469
H	-2.132293	0.320312	0.503169
H	-0.733981	-0.059299	-3.528253
H	5.195062	2.514381	-1.336850
H	6.380447	2.461705	2.632906
H	-2.644523	-2.347795	-0.701543
H	-5.199031	0.916785	-1.768807
H	-4.486715	-3.376329	0.563046
H	-7.055282	-0.129518	-0.512754

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	1.728735
Cl2	C27	1.726737
O3	C10	1.417846
O3	C9	1.393816
O4	C9	1.402950
O4	C12	1.410921
O5	C22	1.365727
O5	C19	1.358582
N6	N7	1.336230
N6	C11	1.436088
N6	C20	1.342116
N7	C21	1.310010
N8	C21	1.350752
N8	C20	1.307526
C9	C11	1.537358
C9	C13	1.523850
C10	C12	1.520401
C10	C14	1.510229
C10	H28	1.097750
C11	H29	1.087448
C11	H30	1.091129
C12	H31	1.089974
C12	H32	1.098021
C13	C15	1.393747
C13	C16	1.391668
C14	H34	1.090599
C14	H33	1.088935
C14	H35	1.090301
C15	C17	1.386506
C16	C18	1.382759
C16	H36	1.080668
C17	H37	1.081662
C17	C19	1.387486
C18	C19	1.386106
C18	H38	1.081607
C20	H39	1.078555
C21	H40	1.078765
C22	C24	1.385613
C22	C23	1.388972
C23	H41	1.082198
C23	C25	1.384326
C24	H42	1.081731
C24	C26	1.385725
C25	C27	1.386298
C25	H43	1.080856
C26	C27	1.385006
C26	H44	1.080844

Total SCF energy

	Value	Units
Total Energy	-2044.66955677	Eh
Nuclear Repulsion	2710.11896643	Eh
Electronic Energy	-4754.78852320	Eh
One Electron Energy	-8190.42078498	Eh
Two Electron Energy	3435.63226178	Eh
Potential Energy	-4083.38443967	Eh
Kinetic Energy	2038.71488291	Eh
Virial Ratio	2.00292080
Dispersion correction	-0.024283146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.15080	-28.54422	-0.39342
y	-2.92853	2.20151	-0.72701
z	-8.05663	6.93262	-1.12401
μ [Debye]			3.54645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66955677	Eh
Final Single Point Energy	-2044.69383991
Nuclear Repulsion	2710.11896643	Eh
Dispersion correction	-0.024283146	Eh

Report data

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