difenoconazole_RS_CONF42_gas

Title:	difenoconazole_RS_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209988
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_RS_CONF42_gas
Cl	2.020170	1.274913	3.020375
Cl	-6.599546	0.905716	-3.007567
O	3.340637	-0.137986	-1.055584
O	3.786158	1.235790	0.638512
O	-2.530795	0.474644	1.178004
N	2.946637	-2.304534	0.829767
N	1.981897	-2.748154	1.641523
N	2.158878	-4.071580	-0.159523
C	3.074066	0.088011	0.304759
C	3.741517	1.087640	-1.659631
C	3.646624	-1.081580	1.111221
C	3.687926	2.075678	-0.486995
C	1.573366	0.243866	0.527596
C	5.119949	0.931226	-2.268006
C	1.025922	0.744334	1.707992
C	0.679369	-0.187923	-0.445721
C	-0.341747	0.838682	1.893980
C	-0.693151	-0.119169	-0.280903
C	-1.203055	0.401972	0.898828
C	3.033400	-3.103044	-0.245257
C	1.540831	-3.808148	1.011758
C	-3.438475	0.571475	0.163162
C	-3.353744	1.573484	-0.794615
C	-4.494736	-0.324782	0.145391
C	-4.327041	1.673182	-1.773835
C	-5.474966	-0.219169	-0.828629
C	-5.384274	0.776234	-1.787374
H	3.018403	1.360005	-2.435279
H	3.558452	-0.888544	2.177910
H	4.703910	-1.195307	0.866679
H	4.520753	2.778992	-0.472887
H	2.750125	2.643080	-0.479835
H	5.869306	0.738323	-1.499006
H	5.142702	0.108078	-2.981808
H	5.406654	1.838714	-2.800670
H	1.067513	-0.609645	-1.361766
H	-0.742825	1.236548	2.815859
H	-1.346523	-0.484739	-1.061391
H	3.737039	-2.941238	-1.046298
H	0.745811	-4.417105	1.412236
H	-2.534899	2.280757	-0.776244
H	-4.553301	-1.099430	0.898192
H	-4.267110	2.453220	-2.519816
H	-6.302079	-0.914752	-0.842660

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	1.729853
Cl2	C27	1.726998
O3	C10	1.423986
O3	C9	1.404517
O4	C12	1.407774
O4	C9	1.391353
O5	C22	1.364977
O5	C19	1.358718
N6	C11	1.436946
N6	C20	1.341947
N6	N7	1.336589
N7	C21	1.309477
N8	C21	1.350288
N8	C20	1.307747
C9	C11	1.531714
C9	C13	1.525139
C10	C12	1.534329
C10	C14	1.514814
C10	H28	1.094854
C11	H30	1.091141
C11	H29	1.087595
C12	H32	1.096115
C12	H31	1.090161
C13	C15	1.394094
C13	C16	1.390330
C14	H33	1.090921
C14	H35	1.090626
C14	H34	1.089772
C15	C17	1.383478
C16	C18	1.384089
C16	H36	1.080576
C17	C19	1.386685
C17	H37	1.081213
C18	C19	1.386851
C18	H38	1.081526
C20	H39	1.078404
C21	H40	1.078549
C22	C23	1.388718
C22	C24	1.385381
C23	C25	1.384239
C23	H41	1.082164
C24	C26	1.385900
C24	H42	1.081766
C25	C27	1.386521
C25	H43	1.080990
C26	C27	1.385007
C26	H44	1.080809

Total SCF energy

	Value	Units
Total Energy	-2044.66874206	Eh
Nuclear Repulsion	2753.59979430	Eh
Electronic Energy	-4798.26853636	Eh
One Electron Energy	-8277.61148575	Eh
Two Electron Energy	3479.34294939	Eh
Potential Energy	-4083.38808071	Eh
Kinetic Energy	2038.71933865	Eh
Virial Ratio	2.00291821
Dispersion correction	-0.025147830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.33912	-24.58526	0.75386
y	-0.36152	1.61372	1.25220
z	-9.51173	8.70273	-0.80900
μ [Debye]			4.24624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66874206	Eh
Final Single Point Energy	-2044.69388989
Nuclear Repulsion	2753.5997943	Eh
Dispersion correction	-0.025147830	Eh

Report data

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