difenoconazole_RR_CONF24_gas

Title:	difenoconazole_RR_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210247
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_RR_CONF24_gas
Cl	2.192589	1.130729	-2.076530
Cl	-7.070985	0.143615	1.296994
O	3.333631	-1.326829	1.522930
O	3.992306	0.028080	-0.109367
O	-2.155691	-1.263942	-1.558995
N	2.369918	2.169425	1.070684
N	1.077978	2.479760	0.917512
N	2.378866	4.048359	-0.019178
C	2.934825	-0.223127	0.754029
C	4.257757	-2.095826	0.759388
C	2.780816	0.956897	1.719008
C	4.461319	-1.240108	-0.499785
C	1.618022	-0.524420	0.037884
C	3.740780	-3.489578	0.475735
C	1.206174	0.047648	-1.162725
C	0.712065	-1.365718	0.683804
C	-0.054869	-0.204950	-1.687840
C	-0.546800	-1.627098	0.182312
C	-0.928591	-1.032324	-1.011323
C	3.131007	3.114179	0.498348
C	1.132734	3.609901	0.257193
C	-3.264026	-0.913077	-0.846402
C	-3.261878	0.096525	0.108223
C	-4.438812	-1.590730	-1.143332
C	-4.438122	0.418047	0.767406
C	-5.612513	-1.261934	-0.488318
C	-5.607904	-0.260483	0.470075
H	5.186021	-2.160042	1.336728
H	3.737887	1.125422	2.214945
H	2.040470	0.712205	2.478907
H	5.504423	-1.151894	-0.801873
H	3.886129	-1.633898	-1.348001
H	4.475188	-4.049981	-0.105273
H	2.810365	-3.462408	-0.092386
H	3.562876	-4.041053	1.398320
H	1.005459	-1.830775	1.614591
H	-0.359300	0.255661	-2.617510
H	-1.225206	-2.280786	0.714499
H	4.208952	3.073867	0.486654
H	0.240509	4.144626	-0.028235
H	-2.356385	0.641531	0.343173
H	-4.431302	-2.372787	-1.890826
H	-4.438808	1.204013	1.509717
H	-6.527137	-1.789813	-0.719652

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	1.726592
Cl2	C27	1.728495
O3	C10	1.424206
O3	C9	1.403001
O4	C12	1.407374
O4	C9	1.388101
O5	C19	1.363586
O5	C22	1.363562
N6	C11	1.435056
N6	C20	1.341412
N6	N7	1.337490
N7	C21	1.310053
N8	C21	1.349619
N8	C20	1.306232
C9	C11	1.532110
C9	C13	1.528925
C10	C12	1.535971
C10	C14	1.513363
C10	H28	1.095043
C11	H29	1.091027
C11	H30	1.088776
C12	H32	1.097900
C12	H31	1.089543
C13	C16	1.394903
C13	C15	1.392244
C14	H33	1.091319
C14	H34	1.090492
C14	H35	1.089467
C15	C17	1.389166
C16	C18	1.380056
C16	H36	1.081075
C17	C19	1.380439
C17	H37	1.081262
C18	C19	1.387186
C18	H38	1.082019
C20	H39	1.078762
C21	H40	1.078641
C22	C23	1.389464
C22	C24	1.388345
C23	C25	1.386163
C23	H41	1.082659
C24	C26	1.383736
C24	H42	1.081858
C25	C27	1.384629
C25	H43	1.081096
C26	C27	1.386161
C26	H44	1.081068

Total SCF energy

	Value	Units
Total Energy	-2044.66533685	Eh
Nuclear Repulsion	2796.00119034	Eh
Electronic Energy	-4840.66652720	Eh
One Electron Energy	-8362.59619619	Eh
Two Electron Energy	3521.92966899	Eh
Potential Energy	-4083.39471681	Eh
Kinetic Energy	2038.72937995	Eh
Virial Ratio	2.00291160
Dispersion correction	-0.026223541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.47384	-22.18404	1.28980
y	-15.16889	13.44079	-1.72809
z	5.25032	-4.88871	0.36161
μ [Debye]			5.55757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66533685	Eh
Final Single Point Energy	-2044.69156039
Nuclear Repulsion	2796.00119034	Eh
Dispersion correction	-0.026223541	Eh

Report data

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