difenoconazole_RS_CONF138_gas

Title:	difenoconazole_RS_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210017
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_CONF138_gas
Cl	0.685757	0.545442	2.423979
Cl	-6.975115	1.999695	0.562410
O	4.013877	0.199940	-0.595934
O	3.322380	1.199174	1.264031
O	-2.136930	-0.422486	-1.668848
N	3.037109	-2.386044	0.687835
N	3.679715	-2.932648	-0.347138
N	1.811348	-4.086626	0.113880
C	3.115430	0.075338	0.458148
C	4.090383	1.580008	-0.908591
C	3.478044	-1.161372	1.291731
C	3.790030	2.247448	0.444130
C	1.681162	-0.008327	-0.061219
C	5.449172	1.898319	-1.486299
C	0.556021	0.195299	0.730923
C	1.456321	-0.384253	-1.384445
C	-0.732622	0.080126	0.228880
C	0.186831	-0.503458	-1.912470
C	-0.914262	-0.260303	-1.103384
C	1.918492	-3.081939	0.942869
C	2.913108	-3.950186	-0.654384
C	-3.236997	0.162715	-1.108277
C	-4.296515	-0.649060	-0.738026
C	-3.324086	1.541080	-0.965044
C	-5.454293	-0.082766	-0.227816
C	-4.476049	2.106823	-0.446277
C	-5.536955	1.292022	-0.079944
H	3.310775	1.841644	-1.636457
H	3.006515	-1.077184	2.269790
H	4.557981	-1.196876	1.432323
H	4.685743	2.678549	0.900469
H	3.039731	3.037366	0.348892
H	5.624410	1.343767	-2.407398
H	5.518262	2.960889	-1.721127
H	6.242982	1.651770	-0.780668
H	2.307486	-0.595633	-2.016668
H	-1.575757	0.242467	0.886416
H	0.042268	-0.795037	-2.943852
H	1.229026	-2.818824	1.731001
H	3.159561	-4.624183	-1.459789
H	-4.218857	-1.721530	-0.857137
H	-2.498151	2.174606	-1.261808
H	-6.285678	-0.711708	0.058181
H	-4.550556	3.179490	-0.334578

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	1.733745
Cl2	C27	1.726767
O3	C10	1.417108
O3	C9	1.390619
O4	C12	1.410607
O4	C9	1.398314
O5	C22	1.366326
O5	C19	1.356823
N6	C11	1.434899
N6	C20	1.341870
N6	N7	1.335248
N7	C21	1.310523
N8	C21	1.350082
N8	C20	1.306942
C9	C11	1.534862
C9	C13	1.527700
C10	C12	1.538032
C10	C14	1.510422
C10	H28	1.098194
C11	H30	1.089629
C11	H29	1.089048
C12	H31	1.093798
C12	H32	1.093613
C13	C16	1.393844
C13	C15	1.391005
C14	H34	1.090400
C14	H35	1.090337
C14	H33	1.089339
C15	C17	1.387773
C16	C18	1.380082
C16	H36	1.081143
C17	C19	1.387016
C17	H37	1.081473
C18	C19	1.387858
C18	H38	1.081511
C20	H39	1.079697
C21	H40	1.078744
C22	C24	1.388521
C22	C23	1.385151
C23	C25	1.386165
C23	H41	1.081855
C24	C26	1.384270
C24	H42	1.082401
C25	C27	1.385186
C25	H43	1.081001
C26	C27	1.386947
C26	H44	1.081038

Total SCF energy

	Value	Units
Total Energy	-2044.66715328	Eh
Nuclear Repulsion	2766.71798201	Eh
Electronic Energy	-4811.38513528	Eh
One Electron Energy	-8303.72380008	Eh
Two Electron Energy	3492.33866480	Eh
Potential Energy	-4083.38454729	Eh
Kinetic Energy	2038.71739402	Eh
Virial Ratio	2.00291838
Dispersion correction	-0.025332706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.32814	-29.96520	0.36293
y	2.00421	-0.64948	1.35474
z	-11.48045	11.18691	-0.29354
μ [Debye]			3.64214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66715328	Eh
Final Single Point Energy	-2044.69248598
Nuclear Repulsion	2766.71798201	Eh
Dispersion correction	-0.025332706	Eh

Report data

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