difenoconazole_RR_CONF27_gas

Title:	difenoconazole_RR_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465197
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_CONF27_gas
Cl	1.976597	-2.534956	-1.044846
Cl	-7.623081	1.324965	1.252865
O	3.312018	0.093610	-1.076141
O	2.500005	1.788488	0.093297
O	-2.862611	-1.489186	-0.663879
N	4.404714	0.127105	1.424811
N	4.825273	1.375014	1.658107
N	6.591549	0.117329	1.479880
C	2.445626	0.391577	-0.039576
C	3.238167	1.149634	-2.035231
C	3.004054	-0.216597	1.249867
C	2.591322	2.298016	-1.234002
C	1.024041	-0.102033	-0.239030
C	2.460263	0.756324	-3.271693
C	0.726012	-1.395217	-0.677554
C	-0.051717	0.722157	0.075080
C	-0.575321	-1.834064	-0.809713
C	-1.366039	0.309911	-0.052744
C	-1.631314	-0.980678	-0.497492
C	5.499982	-0.609682	1.312862
C	6.152966	1.341718	1.683706
C	-3.959861	-0.798272	-0.199810
C	-4.821932	-0.223335	-1.116487
C	-4.218125	-0.732132	1.160194
C	-5.960020	0.429206	-0.668499
C	-5.350043	-0.072459	1.608236
C	-6.215524	0.507730	0.691943
H	4.268101	1.390496	-2.310070
H	2.950158	-1.303082	1.217696
H	2.436169	0.125848	2.115689
H	3.191945	3.207154	-1.215831
H	1.597977	2.547283	-1.618266
H	1.422109	0.518796	-3.039328
H	2.909909	-0.108266	-3.757060
H	2.465516	1.577347	-3.989807
H	0.133993	1.726376	0.431044
H	-0.783697	-2.839230	-1.150524
H	-2.166892	0.992960	0.193313
H	5.466325	-1.670372	1.117240
H	6.759764	2.217384	1.855982
H	-4.616550	-0.296753	-2.176214
H	-3.549994	-1.203187	1.869661
H	-6.644630	0.873443	-1.377305
H	-5.564999	-0.019505	2.666247
H	4.165893	2.145009	1.661632

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	1.731436
Cl2	C27	1.721547
O3	C9	1.383433
O3	C10	1.428459
O4	C12	1.424668
O4	C9	1.404269
O5	C19	1.342519
O5	C22	1.377200
N6	C20	1.324764
N6	C11	1.452785
N6	N7	1.337376
N7	C21	1.328357
N7	H45	1.013749
N8	C20	1.322104
N8	C21	1.316445
C9	C11	1.531137
C9	C13	1.518004
C10	C14	1.512834
C10	H28	1.092847
C10	C12	1.542452
C11	H29	1.088297
C11	H30	1.090601
C12	H32	1.093859
C12	H31	1.089775
C13	C15	1.397659
C13	C16	1.391118
C14	H35	1.090777
C14	H34	1.088705
C14	H33	1.090035
C15	C17	1.379681
C16	C18	1.383376
C16	H36	1.081506
C17	H37	1.081634
C17	C19	1.393151
C18	H38	1.080956
C18	C19	1.390608
C20	H39	1.079103
C21	H40	1.079201
C22	C24	1.385888
C22	C23	1.383480
C23	H41	1.081940
C23	C25	1.386271
C24	C26	1.384611
C24	H42	1.082421
C25	H43	1.080946
C25	C27	1.386453
C26	H44	1.080924
C26	C27	1.387541

Total SCF energy

	Value	Units
Total Energy	-2045.04044100	Eh
Nuclear Repulsion	2735.71775760	Eh
Electronic Energy	-4780.75819860	Eh
One Electron Energy	-8217.91731340	Eh
Two Electron Energy	3437.15911480	Eh
Potential Energy	-4084.11931285	Eh
Kinetic Energy	2039.07887185	Eh
Virial Ratio	2.00292366

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	21.29264	-15.50678	5.78586
y	10.65234	-8.76559	1.88675
z	-7.34204	8.65907	1.31703
μ [Debye]			15.82676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.040441	Eh
Dispersion correction	-0.02543428	Eh
Final Single Point Energy	-2045.06587528	Eh
Nuclear Repulsion	2735.7177576	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License