difenoconazole_RR_CONF3_gas

Title:	difenoconazole_RR_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210241
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_CONF3_gas
Cl	2.221550	-1.693343	2.538393
Cl	-6.773683	1.434145	-1.290519
O	4.166256	-0.872109	0.489270
O	3.561639	0.431653	-1.200887
O	-2.159610	-1.866590	0.158110
N	2.252966	2.221548	0.720260
N	1.127538	2.263492	1.439803
N	1.016057	3.708669	-0.270758
C	3.194957	0.040932	0.091813
C	4.623182	-1.569233	-0.658863
C	3.284797	1.263302	1.010729
C	4.082442	-0.721149	-1.826309
C	1.783300	-0.538823	0.099747
C	4.147028	-3.007064	-0.681186
C	1.267918	-1.288257	1.154172
C	0.913410	-0.231728	-0.942849
C	-0.049759	-1.716623	1.166150
C	-0.402942	-0.652193	-0.958420
C	-0.884364	-1.395052	0.109664
C	2.165451	3.085249	-0.302983
C	0.418924	3.169226	0.812879
C	-3.194769	-1.050183	-0.192541
C	-4.284515	-1.642288	-0.813559
C	-3.207896	0.308677	0.097072
C	-5.391207	-0.879130	-1.145749
C	-4.311434	1.072269	-0.245981
C	-5.398859	0.477784	-0.865875
H	5.716684	-1.547065	-0.633038
H	4.265426	1.726699	0.891544
H	3.171077	0.958859	2.048792
H	4.856375	-0.414241	-2.530236
H	3.304620	-1.259305	-2.381898
H	4.491812	-3.546281	0.199959
H	4.540220	-3.520120	-1.560541
H	3.058710	-3.068227	-0.713291
H	1.273061	0.365781	-1.768767
H	-0.431934	-2.289444	1.999795
H	-1.044498	-0.392650	-1.789938
H	2.951812	3.222739	-1.028378
H	-0.561915	3.460489	1.154954
H	-4.267001	-2.701946	-1.030816
H	-2.365919	0.778737	0.589176
H	-6.241650	-1.340311	-1.628137
H	-4.323858	2.130151	-0.023668

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	1.729039
Cl2	C27	1.727741
O3	C10	1.418793
O3	C9	1.391056
O4	C12	1.411149
O4	C9	1.399354
O5	C22	1.364196
O5	C19	1.360495
N6	C11	1.437805
N6	C20	1.341888
N6	N7	1.336447
N7	C21	1.309779
N8	C21	1.349754
N8	C20	1.307975
C9	C11	1.531883
C9	C13	1.526091
C10	C12	1.540966
C10	C14	1.514787
C10	H28	1.094032
C11	H29	1.091135
C11	H30	1.087747
C12	H32	1.096949
C12	H31	1.090265
C13	C15	1.392509
C13	C16	1.392129
C14	H34	1.091371
C14	H35	1.090508
C14	H33	1.089058
C15	C17	1.385609
C16	C18	1.381961
C16	H36	1.080975
C17	C19	1.384246
C17	H37	1.081270
C18	C19	1.387231
C18	H38	1.081840
C20	H39	1.078640
C21	H40	1.078839
C22	C24	1.389442
C22	C23	1.387010
C23	C25	1.384748
C23	H41	1.081842
C24	C26	1.385119
C24	H42	1.082612
C25	C27	1.385498
C25	H43	1.081036
C26	C27	1.385703
C26	H44	1.081060

Total SCF energy

	Value	Units
Total Energy	-2044.66809545	Eh
Nuclear Repulsion	2799.98050677	Eh
Electronic Energy	-4844.64860222	Eh
One Electron Energy	-8370.33218273	Eh
Two Electron Energy	3525.68358051	Eh
Potential Energy	-4083.39148530	Eh
Kinetic Energy	2038.72338985	Eh
Virial Ratio	2.00291590
Dispersion correction	-0.026678089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.70599	-22.35558	1.35041
y	-6.54615	5.43804	-1.10811
z	-9.51520	8.70484	-0.81036
μ [Debye]			4.89466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66809545	Eh
Final Single Point Energy	-2044.69477354
Nuclear Repulsion	2799.98050677	Eh
Dispersion correction	-0.026678089	Eh

Report data

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