difenoconazole_RR_CONF83_gas

Title:	difenoconazole_RR_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466247
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
difenoconazole_RR_CONF83_gas
Cl	2.507372	-2.281651	-1.938075
Cl	-6.782222	1.235296	1.782893
O	3.612020	0.494542	-2.047223
O	3.065579	1.932594	-0.436514
O	-2.192362	-1.594753	-0.492041
N	3.458363	-0.104090	1.532242
N	3.258556	1.040784	2.194928
N	2.563054	-0.577230	3.472893
C	3.044119	0.575412	-0.793418
C	3.456784	1.744837	-2.724586
C	3.991312	-0.147836	0.180303
C	2.876314	2.665618	-1.641865
C	1.634327	0.005372	-0.722749
C	2.577457	1.613600	-3.946258
C	1.310777	-1.264236	-1.212412
C	0.605164	0.725197	-0.124341
C	0.031103	-1.773695	-1.124953
C	-0.687518	0.239726	-0.022963
C	-0.979976	-1.020291	-0.532455
C	3.023113	-1.066082	2.333944
C	2.710704	0.726436	3.362955
C	-3.254491	-0.902197	0.047671
C	-3.621737	-1.146085	1.359513
C	-3.963628	-0.008659	-0.737544
C	-4.715734	-0.486195	1.896468
C	-5.055369	0.653751	-0.200137
C	-5.424910	0.414123	1.115592
H	4.457419	2.072489	-3.019068
H	4.980238	0.313246	0.169251
H	4.094984	-1.197608	-0.085058
H	3.402383	3.615171	-1.554302
H	1.812823	2.864559	-1.809007
H	1.574173	1.277543	-3.682495
H	3.000092	0.907678	-4.659031
H	2.492476	2.577363	-4.449983
H	0.802298	1.713948	0.267671
H	-0.195443	-2.756078	-1.517164
H	-1.451702	0.846139	0.442738
H	3.058781	-2.108925	2.058112
H	2.437625	1.464461	4.101446
H	-3.070636	-1.861114	1.956256
H	-3.678164	0.159908	-1.767903
H	-5.018968	-0.676977	2.916412
H	-5.621701	1.347234	-0.805871
H	3.409897	1.932445	1.733127

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.730191
Cl2	C27	1.721021
O3	C9	1.378796
O3	C10	1.430439
O4	C12	1.423382
O4	C9	1.403490
O5	C22	1.378057
O5	C19	1.342207
N6	C11	1.453853
N6	C20	1.325744
N6	N7	1.337839
N7	H45	1.015492
N7	C21	1.327872
N8	C20	1.322057
N8	C21	1.316599
C9	C11	1.538959
C9	C13	1.522318
C10	C12	1.535275
C10	H28	1.093319
C10	C14	1.510934
C11	H29	1.091189
C11	H30	1.087743
C12	H32	1.094773
C12	H31	1.089067
C13	C16	1.391193
C13	C15	1.398699
C14	H34	1.088573
C14	H35	1.090779
C14	H33	1.090451
C15	C17	1.380132
C16	C18	1.384553
C16	H36	1.081741
C17	H37	1.081771
C17	C19	1.393181
C18	H38	1.081014
C18	C19	1.390236
C20	H39	1.079295
C21	H40	1.079177
C22	C23	1.383937
C22	C24	1.384864
C23	H41	1.082165
C23	C25	1.385859
C24	H42	1.082379
C24	C26	1.385457
C25	H43	1.081034
C25	C27	1.386820
C26	H44	1.081002
C26	C27	1.387489

Total SCF energy

	Value	Units
Total Energy	-2045.03957888	Eh
Nuclear Repulsion	2791.72687611	Eh
Electronic Energy	-4836.76645499	Eh
One Electron Energy	-8329.26592789	Eh
Two Electron Energy	3492.49947291	Eh
Potential Energy	-4084.10967784	Eh
Kinetic Energy	2039.07009896	Eh
Virial Ratio	2.00292755

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.01011	-15.47778	4.53233
y	12.70191	-10.97745	1.72446
z	-8.76340	10.19461	1.43120
μ [Debye]			12.85157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.03957888	Eh
Dispersion correction	-0.02605397	Eh
Final Single Point Energy	-2045.06563285	Eh
Nuclear Repulsion	2791.72687611	Eh

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