difenoconazole_RS_CONF99_gas

Title:	difenoconazole_RS_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438351
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_RS_CONF99_gas
Cl	1.435473	0.786100	3.054087
Cl	-7.005383	1.749646	-3.131329
O	2.600480	-0.908205	-0.971635
O	3.149796	0.527900	0.671035
O	-3.152393	0.633426	1.131555
N	4.103444	-2.177679	1.010686
N	5.086396	-1.682973	1.768967
N	5.931560	-2.941067	0.114897
C	2.350289	-0.576457	0.363709
C	3.273590	0.176579	-1.596093
C	2.732770	-1.801068	1.213674
C	4.001100	0.801191	-0.416515
C	0.881919	-0.230853	0.577622
C	4.165977	-0.331879	-2.702113
C	0.395692	0.374319	1.736618
C	-0.049915	-0.551271	-0.403567
C	-0.947606	0.672252	1.891836
C	-1.399327	-0.272214	-0.269551
C	-1.846531	0.351038	0.886198
C	4.627166	-2.920442	0.023714
C	6.161726	-2.166790	1.197999
C	-4.007865	0.885535	0.098062
C	-3.709135	1.812364	-0.892237
C	-5.228786	0.230317	0.096478
C	-4.633217	2.074826	-1.889186
C	-6.158147	0.501235	-0.894913
C	-5.854166	1.417969	-1.887814
H	2.535388	0.881629	-2.002324
H	2.088213	-2.638986	0.943444
H	2.590945	-1.591598	2.271358
H	4.992101	0.354093	-0.269959
H	4.120245	1.881350	-0.513169
H	3.589189	-0.831200	-3.479935
H	4.690973	0.502419	-3.168417
H	4.911051	-1.030656	-2.320372
H	0.289327	-1.038494	-1.306634
H	-1.300322	1.150065	2.795505
H	-2.086307	-0.547031	-1.058481
H	4.026877	-3.420728	-0.719677
H	7.149130	-1.963953	1.582188
H	-2.761979	2.335811	-0.887477
H	-5.454722	-0.485003	0.875883
H	-4.405673	2.796959	-2.660710
H	-7.112685	-0.005803	-0.895904

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	1.728130
Cl2	C27	1.726743
O3	C10	1.421190
O3	C9	1.398498
O4	C12	1.407896
O4	C9	1.397593
O5	C22	1.365100
O5	C19	1.358388
N6	C20	1.341676
N6	N7	1.336383
N6	C11	1.435892
N7	C21	1.310121
N8	C21	1.351144
N8	C20	1.307740
C9	C11	1.538962
C9	C13	1.523585
C10	H28	1.098663
C10	C14	1.509359
C10	C12	1.520137
C11	H29	1.091139
C11	H30	1.087514
C12	H32	1.091000
C12	H31	1.097022
C13	C15	1.394963
C13	C16	1.390581
C14	H33	1.089501
C14	H34	1.090465
C14	H35	1.090482
C15	C17	1.384668
C16	C18	1.384466
C16	H36	1.080741
C17	H37	1.081356
C17	C19	1.386561
C18	C19	1.387152
C18	H38	1.081608
C20	H39	1.078547
C21	H40	1.078754
C22	C23	1.388864
C22	C24	1.385627
C23	H41	1.082185
C23	C25	1.384457
C24	H42	1.081759
C24	C26	1.385628
C25	H43	1.080973
C25	C27	1.386427
C26	H44	1.080847
C26	C27	1.385156

Total SCF energy

	Value	Units
Total Energy	-2044.66967752	Eh
Nuclear Repulsion	2694.26966922	Eh
Electronic Energy	-4738.93934674	Eh
One Electron Energy	-8158.63193872	Eh
Two Electron Energy	3419.69259197	Eh
Potential Energy	-4083.38298625	Eh
Kinetic Energy	2038.71330873	Eh
Virial Ratio	2.00292163
Dispersion correction	-0.024538077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.99722	-24.85603	-0.85882
y	-6.87449	7.11660	0.24211
z	-10.20357	9.29875	-0.90482
μ [Debye]			3.23006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66967752	Eh
Final Single Point Energy	-2044.6942156
Nuclear Repulsion	2694.26966922	Eh
Dispersion correction	-0.024538077	Eh

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