difenoconazole_RR_CONF107_gas

Title:	difenoconazole_RR_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210261
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_RR_CONF107_gas
Cl	1.632928	1.018081	-2.827987
Cl	-7.536363	-1.439677	1.556847
O	2.701827	-0.030272	1.432270
O	3.459889	0.144155	-0.664711
O	-2.653682	-1.232427	-1.666578
N	3.728541	2.536665	0.790001
N	4.638812	3.010350	-0.065129
N	5.478323	2.945008	2.013143
C	2.430716	0.541337	0.177974
C	3.704012	-1.032911	1.291314
C	2.451339	2.065977	0.333291
C	3.865241	-1.126933	-0.223532
C	1.065211	0.074465	-0.324126
C	3.286408	-2.323749	1.957558
C	0.641197	0.244715	-1.642395
C	0.169656	-0.533507	0.550158
C	-0.607965	-0.179782	-2.065376
C	-1.081523	-0.971393	0.151925
C	-1.468365	-0.793667	-1.168723
C	4.249645	2.497789	2.026432
C	5.668033	3.243306	0.709467
C	-3.761683	-1.261191	-0.869374
C	-4.144469	-0.166614	-0.104739
C	-4.542531	-2.405972	-0.890423
C	-5.306805	-0.224938	0.645121
C	-5.711435	-2.460302	-0.148172
C	-6.085999	-1.371620	0.621888
H	4.627018	-0.659753	1.750207
H	1.677403	2.352922	1.046625
H	2.236522	2.555753	-0.613582
H	4.893216	-1.296845	-0.541193
H	3.232117	-1.920903	-0.643167
H	4.074792	-3.070389	1.852546
H	2.377303	-2.727490	1.509894
H	3.111760	-2.181908	3.023573
H	0.463200	-0.679724	1.579618
H	-0.913581	-0.039825	-3.093200
H	-1.735410	-1.452479	0.866845
H	3.701265	2.151080	2.887803
H	6.589364	3.650547	0.323521
H	-3.545213	0.734675	-0.094222
H	-4.239423	-3.250911	-1.494199
H	-5.609225	0.625799	1.239557
H	-6.323271	-3.351328	-0.166240

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	1.728367
Cl2	C27	1.726944
O3	C10	1.424615
O3	C9	1.404812
O4	C12	1.405210
O4	C9	1.388189
O5	C22	1.365294
O5	C19	1.358435
N6	C11	1.435749
N6	C20	1.342320
N6	N7	1.335746
N7	C21	1.309031
N8	C21	1.350756
N8	C20	1.307605
C9	C11	1.532670
C9	C13	1.527965
C10	C12	1.526301
C10	C14	1.511468
C10	H28	1.096253
C11	H29	1.090944
C11	H30	1.087472
C12	H32	1.098785
C12	H31	1.089271
C13	C15	1.395208
C13	C16	1.391410
C14	H33	1.090893
C14	H34	1.090817
C14	H35	1.089499
C15	C17	1.385466
C16	C18	1.384118
C16	H36	1.080433
C17	C19	1.386048
C17	H37	1.081393
C18	C19	1.387568
C18	H38	1.081722
C20	H39	1.078373
C21	H40	1.078726
C22	C23	1.388989
C22	C24	1.385890
C23	C25	1.384455
C23	H41	1.082377
C24	C26	1.385722
C24	H42	1.081823
C25	C27	1.386565
C25	H43	1.081002
C26	C27	1.385106
C26	H44	1.081017

Total SCF energy

	Value	Units
Total Energy	-2044.66900268	Eh
Nuclear Repulsion	2696.38410720	Eh
Electronic Energy	-4741.05310988	Eh
One Electron Energy	-8162.77377917	Eh
Two Electron Energy	3421.72066929	Eh
Potential Energy	-4083.38728746	Eh
Kinetic Energy	2038.71828478	Eh
Virial Ratio	2.00291885
Dispersion correction	-0.024238745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.98586	-22.85711	-0.87125
y	-7.54000	6.15360	-1.38640
z	10.53402	-10.22881	0.30521
μ [Debye]			4.23371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66900268	Eh
Final Single Point Energy	-2044.69324143
Nuclear Repulsion	2696.3841072	Eh
Dispersion correction	-0.024238745	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License