difenoconazole_RS_CONF52_gas

Title:	difenoconazole_RS_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438386
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_CONF52_gas
Cl	2.283470	-1.077728	-1.958018
Cl	-7.279817	0.446822	1.235848
O	3.935187	0.167903	0.068927
O	3.113816	1.415750	1.703011
O	-2.206366	1.053304	-1.623489
N	2.520227	-2.145203	1.160560
N	1.279186	-2.607991	0.978001
N	2.777658	-3.986429	0.037695
C	2.835853	0.297855	0.902507
C	4.301895	1.482004	-0.310321
C	2.767694	-0.907603	1.843005
C	3.860913	2.316683	0.909424
C	1.521016	0.504630	0.150870
C	5.779632	1.535441	-0.615111
C	1.192638	-0.073738	-1.072908
C	0.538340	1.277851	0.767833
C	-0.057677	0.110029	-1.647326
C	-0.711703	1.475023	0.215833
C	-1.007641	0.878756	-1.001793
C	3.401104	-2.978814	0.587561
C	1.482603	-3.709694	0.299242
C	-3.356667	0.900098	-0.906755
C	-4.428083	1.713715	-1.244619
C	-3.493345	-0.058761	0.089349
C	-5.639728	1.570360	-0.589716
C	-4.703441	-0.194048	0.749730
C	-5.771834	0.620220	0.410041
H	3.731034	1.782366	-1.198477
H	1.971134	-0.759843	2.570439
H	3.714104	-0.980412	2.381064
H	4.708638	2.677698	1.497449
H	3.256150	3.177741	0.610505
H	6.067116	2.546427	-0.905165
H	6.371660	1.250128	0.255090
H	6.033618	0.870541	-1.439635
H	0.763102	1.745323	1.716580
H	-0.294423	-0.353398	-2.595107
H	-1.443652	2.085284	0.728150
H	4.465801	-2.805791	0.595096
H	0.667340	-4.343667	-0.012025
H	-4.313138	2.454916	-2.024176
H	-2.666664	-0.705881	0.353433
H	-6.475595	2.203309	-0.853066
H	-4.813007	-0.940549	1.523986

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	1.726653
Cl2	C27	1.728015
O3	C9	1.385741
O3	C10	1.416039
O4	C12	1.414077
O4	C9	1.402768
O5	C19	1.361585
O5	C22	1.363955
N6	C11	1.434791
N6	C20	1.341335
N6	N7	1.337043
N7	C21	1.309901
N8	C21	1.349873
N8	C20	1.306264
C9	C13	1.528565
C9	C11	1.530461
C10	C14	1.509788
C10	H28	1.097689
C10	C12	1.542379
C11	H30	1.091101
C11	H29	1.088807
C12	H31	1.093043
C12	H32	1.093852
C13	C15	1.392830
C13	C16	1.394334
C14	H34	1.090482
C14	H33	1.090354
C14	H35	1.089239
C15	C17	1.388169
C16	H36	1.081281
C16	C18	1.380648
C17	C19	1.382058
C17	H37	1.081250
C18	C19	1.387706
C18	H38	1.081960
C20	H39	1.078691
C21	H40	1.078639
C22	C23	1.387104
C22	C24	1.389358
C23	C25	1.384750
C23	H41	1.081804
C24	H42	1.082546
C24	C26	1.385185
C25	H43	1.081042
C25	C27	1.385544
C26	H44	1.081083
C26	C27	1.385599

Total SCF energy

	Value	Units
Total Energy	-2044.66672278	Eh
Nuclear Repulsion	2776.59431298	Eh
Electronic Energy	-4821.26103576	Eh
One Electron Energy	-8323.76333683	Eh
Two Electron Energy	3502.50230107	Eh
Potential Energy	-4083.39531190	Eh
Kinetic Energy	2038.72858912	Eh
Virial Ratio	2.00291267
Dispersion correction	-0.025511453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.32753	-26.31340	1.01413
y	10.50403	-8.80430	1.69973
z	3.82810	-3.51123	0.31687
μ [Debye]			5.09498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66672278	Eh
Final Single Point Energy	-2044.69223423
Nuclear Repulsion	2776.59431298	Eh
Dispersion correction	-0.025511453	Eh

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