difenoconazole_RS_CONF112_gas

Title:	difenoconazole_RS_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210037
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_CONF112_gas
Cl	1.848599	-0.174767	-2.788416
Cl	-7.728455	0.946379	1.325065
O	3.447773	0.126191	-0.347896
O	2.546277	-0.171938	1.668439
O	-2.632743	1.558968	-1.489555
N	3.667434	-2.544485	0.550110
N	3.847825	-3.027363	1.782782
N	5.756487	-3.139321	0.609154
C	2.371175	-0.460415	0.319298
C	4.031535	1.130297	0.472287
C	2.414231	-1.981347	0.137904
C	3.155221	1.097765	1.729684
C	1.034514	0.079006	-0.188538
C	5.488726	0.812132	0.732463
C	0.727053	0.244480	-1.538409
C	0.034290	0.395761	0.725730
C	-0.505719	0.720741	-1.952394
C	-1.203065	0.881280	0.340668
C	-1.469488	1.048146	-1.010901
C	4.818997	-2.612528	-0.135048
C	5.111052	-3.372868	1.772795
C	-3.793965	1.387904	-0.791299
C	-4.584169	2.503096	-0.565373
C	-4.214278	0.133432	-0.369281
C	-5.802363	2.367933	0.081296
C	-5.426185	-0.000433	0.286473
C	-6.215927	1.117278	0.510051
H	3.944628	2.095109	-0.037168
H	2.238166	-2.228154	-0.908912
H	1.624108	-2.441703	0.729014
H	3.726561	1.163139	2.655991
H	2.407619	1.899989	1.721761
H	6.037642	0.695006	-0.201419
H	5.956964	1.624011	1.291121
H	5.599991	-0.106870	1.309014
H	0.232333	0.264397	1.780730
H	-0.720181	0.841615	-3.005308
H	-1.940650	1.129152	1.091860
H	4.918650	-2.272536	-1.153875
H	5.584337	-3.819984	2.632880
H	-4.250435	3.475086	-0.903036
H	-3.604897	-0.741749	-0.553833
H	-6.422946	3.235780	0.255110
H	-5.758672	-0.975309	0.614947

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	1.730939
Cl2	C27	1.726614
O3	C10	1.421867
O3	C9	1.395822
O4	C12	1.409507
O4	C9	1.390705
O5	C22	1.365746
O5	C19	1.357649
N6	C11	1.434418
N6	C20	1.341704
N6	N7	1.336111
N7	C21	1.309663
N8	C21	1.350996
N8	C20	1.307760
C9	C11	1.532316
C9	C13	1.528246
C10	C12	1.532981
C10	C14	1.514043
C10	H28	1.094513
C11	H29	1.089833
C11	H30	1.088868
C12	H32	1.096602
C12	H31	1.090297
C13	C15	1.394298
C13	C16	1.391642
C14	H34	1.091097
C14	H35	1.090576
C14	H33	1.089570
C15	C17	1.384895
C16	C18	1.383853
C16	H36	1.081435
C17	C19	1.386526
C17	H37	1.081310
C18	C19	1.387647
C18	H38	1.081555
C20	H39	1.078672
C21	H40	1.078730
C22	C24	1.388691
C22	C23	1.385322
C23	C25	1.385802
C23	H41	1.081739
C24	C26	1.384432
C24	H42	1.082288
C25	C27	1.385281
C25	H43	1.080969
C26	C27	1.386707
C26	H44	1.081123

Total SCF energy

	Value	Units
Total Energy	-2044.66917453	Eh
Nuclear Repulsion	2697.14719034	Eh
Electronic Energy	-4741.81636487	Eh
One Electron Energy	-8164.30531699	Eh
Two Electron Energy	3422.48895212	Eh
Potential Energy	-4083.38896271	Eh
Kinetic Energy	2038.71978818	Eh
Virial Ratio	2.00291820
Dispersion correction	-0.024674173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.29390	-27.03993	-0.74603
y	2.55896	-1.26438	1.29457
z	8.82135	-8.89395	-0.07260
μ [Debye]			3.80231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66917453	Eh
Final Single Point Energy	-2044.69384871
Nuclear Repulsion	2697.14719034	Eh
Dispersion correction	-0.024674173	Eh

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