difenoconazole_RS_CONF67_gas

Title:	difenoconazole_RS_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438369
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF67_gas
Cl	0.000700	-1.183411	1.652281
Cl	-7.409161	1.873269	1.009030
O	3.496887	0.101026	-0.901001
O	2.681093	-0.037431	1.191041
O	-2.609381	0.851405	-2.181477
N	3.937974	-2.412065	0.479913
N	5.123695	-2.446481	-0.135808
N	5.364660	-2.872658	2.054179
C	2.513115	-0.501888	-0.121342
C	4.051458	1.194085	-0.188670
C	2.733104	-2.023477	-0.197017
C	3.848161	0.754086	1.252530
C	1.117956	-0.148022	-0.618410
C	5.490507	1.392184	-0.598439
C	-0.044303	-0.408859	0.103213
C	0.961987	0.445862	-1.867489
C	-1.301643	-0.082890	-0.382074
C	-0.277557	0.792569	-2.370566
C	-1.415019	0.529268	-1.622165
C	4.101840	-2.659166	1.788387
C	5.946870	-2.729891	0.843978
C	-3.700335	1.080283	-1.391561
C	-4.862672	0.378789	-1.667237
C	-3.676757	2.029044	-0.377680
C	-6.010852	0.627365	-0.931790
C	-4.820150	2.269477	0.364694
C	-5.983160	1.567686	0.084804
H	3.469500	2.104455	-0.390485
H	2.801508	-2.332378	-1.239071
H	1.895949	-2.551186	0.257355
H	4.704160	0.175170	1.621097
H	3.676049	1.588190	1.934263
H	6.062856	0.477688	-0.443437
H	5.567157	1.670471	-1.648784
H	5.942628	2.191914	-0.010972
H	1.841668	0.651247	-2.460589
H	-2.176648	-0.314591	0.209682
H	-0.368090	1.261704	-3.340854
H	3.282594	-2.673647	2.490362
H	7.006322	-2.849541	0.679236
H	-4.871342	-0.355181	-2.461930
H	-2.771910	2.584228	-0.166452
H	-6.920664	0.084587	-1.146712
H	-4.807260	3.007208	1.154714

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	1.732503
Cl2	C27	1.726573
O3	C10	1.417654
O3	C9	1.392545
O4	C12	1.411498
O4	C9	1.402243
O5	C22	1.366211
O5	C19	1.357609
N6	N7	1.336500
N6	C11	1.435600
N6	C20	1.341646
N7	C21	1.310694
N8	C21	1.350532
N8	C20	1.308029
C9	C11	1.539271
C9	C13	1.522750
C10	C12	1.520522
C10	C14	1.509310
C10	H28	1.099171
C11	H30	1.088926
C11	H29	1.089025
C12	H31	1.097142
C12	H32	1.090923
C13	C15	1.392703
C13	C16	1.391842
C14	H34	1.089286
C14	H33	1.089914
C14	H35	1.090458
C15	C17	1.386601
C16	H36	1.080643
C16	C18	1.381941
C17	H37	1.081432
C17	C19	1.387594
C18	H38	1.081546
C18	C19	1.386813
C20	H39	1.078954
C21	H40	1.078839
C22	C24	1.388761
C22	C23	1.385322
C23	C25	1.385998
C23	H41	1.081815
C24	H42	1.082402
C24	C26	1.384296
C25	H43	1.080998
C25	C27	1.385075
C26	H44	1.080992
C26	C27	1.386882

Total SCF energy

	Value	Units
Total Energy	-2044.67019916	Eh
Nuclear Repulsion	2709.34388891	Eh
Electronic Energy	-4754.01408807	Eh
One Electron Energy	-8188.76859430	Eh
Two Electron Energy	3434.75450623	Eh
Potential Energy	-4083.38442166	Eh
Kinetic Energy	2038.71422250	Eh
Virial Ratio	2.00292144
Dispersion correction	-0.024673360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.73878	-33.22070	-0.48192
y	3.81166	-2.82211	0.98954
z	-8.17146	7.49568	-0.67578
μ [Debye]			3.28288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.67019916	Eh
Final Single Point Energy	-2044.69487252
Nuclear Repulsion	2709.34388891	Eh
Dispersion correction	-0.024673360	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License