difenoconazole_RS_CONF108_gas

Title:	difenoconazole_RS_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210042
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_CONF108_gas
Cl	0.647661	0.516264	2.392296
Cl	-6.989649	1.895741	0.640381
O	4.001742	0.156229	-0.605796
O	3.305686	1.194925	1.232184
O	-2.141279	-0.351981	-1.745951
N	2.992450	-2.391743	0.702339
N	3.654145	-2.949977	-0.314243
N	1.771876	-4.092321	0.117786
C	3.091065	0.062921	0.448551
C	4.328752	1.523818	-0.814690
C	3.427692	-1.164958	1.306057
C	3.584573	2.235565	0.325913
C	1.663833	-0.005785	-0.091811
C	5.832541	1.694644	-0.772443
C	0.531962	0.188508	0.693575
C	1.449811	-0.340659	-1.427433
C	-0.752348	0.094061	0.177356
C	0.184185	-0.440129	-1.969549
C	-0.923266	-0.213839	-1.164370
C	1.865601	-3.080597	0.939781
C	2.889369	-3.966285	-0.629282
C	-3.247000	0.189350	-1.151851
C	-4.269675	-0.658171	-0.759583
C	-3.371416	1.562859	-0.992673
C	-5.429243	-0.132200	-0.211291
C	-4.524862	2.088677	-0.436668
C	-5.549373	1.238094	-0.048304
H	3.944153	1.846243	-1.788620
H	2.936810	-1.071111	2.273518
H	4.504238	-1.205605	1.468276
H	4.190343	2.987126	0.833637
H	2.663124	2.712026	-0.028097
H	6.320121	1.046172	-1.499548
H	6.106240	2.724057	-1.006858
H	6.225807	1.453817	0.216135
H	2.306203	-0.534630	-2.057367
H	-1.600376	0.248789	0.830285
H	0.047812	-0.701286	-3.010216
H	1.161490	-2.808725	1.711861
H	3.149526	-4.648145	-1.423692
H	-4.162509	-1.726679	-0.890874
H	-2.573028	2.222929	-1.306454
H	-6.232585	-0.788748	0.092195
H	-4.629004	3.157457	-0.312321

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	1.733916
Cl2	C27	1.726610
O3	C10	1.421574
O3	C9	1.396312
O4	C12	1.407848
O4	C9	1.393404
O5	C22	1.366972
O5	C19	1.356789
N6	C11	1.434891
N6	C20	1.341897
N6	N7	1.335254
N7	C21	1.310349
N8	C21	1.350106
N8	C20	1.306922
C9	C11	1.535031
C9	C13	1.527646
C10	C12	1.536672
C10	C14	1.514050
C10	H28	1.095634
C11	H30	1.089458
C11	H29	1.088923
C12	H32	1.096087
C12	H31	1.090681
C13	C16	1.393496
C13	C15	1.391299
C14	H35	1.090845
C14	H34	1.090666
C14	H33	1.089464
C15	C17	1.387391
C16	C18	1.380432
C16	H36	1.080671
C17	C19	1.387171
C17	H37	1.081392
C18	C19	1.387793
C18	H38	1.081568
C20	H39	1.079720
C21	H40	1.078750
C22	C24	1.388288
C22	C23	1.384930
C23	C25	1.386314
C23	H41	1.081865
C24	C26	1.384220
C24	H42	1.082393
C25	C27	1.385172
C25	H43	1.080980
C26	C27	1.387062
C26	H44	1.081017

Total SCF energy

	Value	Units
Total Energy	-2044.66707841	Eh
Nuclear Repulsion	2768.18220231	Eh
Electronic Energy	-4812.84928072	Eh
One Electron Energy	-8306.67253123	Eh
Two Electron Energy	3493.82325052	Eh
Potential Energy	-4083.38967617	Eh
Kinetic Energy	2038.72259777	Eh
Virial Ratio	2.00291579
Dispersion correction	-0.025489078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.17008	-30.83664	0.33345
y	1.83292	-0.43685	1.39608
z	-10.00246	9.77975	-0.22271
μ [Debye]			3.69201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66707841	Eh
Final Single Point Energy	-2044.69256748
Nuclear Repulsion	2768.18220231	Eh
Dispersion correction	-0.025489078	Eh

Report data

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