difenoconazole_RS_CONF8_gas

Title:	difenoconazole_RS_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438362
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_CONF8_gas
Cl	2.510925	0.214631	-2.768806
Cl	-6.997104	-0.628963	0.944953
O	4.174127	0.580289	-0.351917
O	3.311085	0.260519	1.668760
O	-2.075373	1.569978	-1.340587
N	2.158253	-2.250414	0.737284
N	1.107723	-2.657373	0.018032
N	0.776115	-3.080232	2.194696
C	3.121363	-0.035229	0.308754
C	4.378149	1.820852	0.298149
C	3.251785	-1.549403	0.120635
C	3.986133	1.500739	1.750759
C	1.753887	0.457767	-0.153415
C	5.806373	2.272510	0.111291
C	1.395622	0.567455	-1.494751
C	0.767312	0.729271	0.790075
C	0.114744	0.930508	-1.878375
C	-0.516492	1.097109	0.433891
C	-0.840974	1.190880	-0.911416
C	1.939183	-2.503224	2.036776
C	0.308105	-3.150463	0.930644
C	-3.185739	1.023166	-0.767228
C	-4.309200	1.831092	-0.670917
C	-3.235605	-0.297960	-0.339712
C	-5.486406	1.321216	-0.149905
C	-4.411360	-0.802761	0.190966
C	-5.532339	0.006340	0.284552
H	3.694749	2.572642	-0.117953
H	4.196816	-1.881944	0.552683
H	3.248815	-1.800092	-0.937816
H	4.859937	1.383841	2.398112
H	3.342136	2.274281	2.178498
H	5.971035	3.221342	0.622640
H	6.505962	1.540957	0.516635
H	6.035478	2.421410	-0.943045
H	1.006959	0.639191	1.839988
H	-0.144752	1.000175	-2.925749
H	-1.254529	1.298304	1.198961
H	2.644469	-2.254726	2.813881
H	-0.645016	-3.586707	0.675355
H	-4.261616	2.857390	-1.009833
H	-2.366898	-0.939360	-0.417463
H	-6.362736	1.949969	-0.076307
H	-4.453084	-1.829881	0.525647

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	1.729625
Cl2	C27	1.727795
O3	C10	1.415347
O3	C9	1.386961
O4	C9	1.404663
O4	C12	1.414411
O5	C19	1.360751
O5	C22	1.364059
N6	N7	1.336620
N6	C20	1.341858
N6	C11	1.437875
N7	C21	1.309728
N8	C21	1.349738
N8	C20	1.307901
C9	C11	1.531379
C9	C13	1.525331
C10	C14	1.509548
C10	H28	1.097891
C10	C12	1.538254
C11	H29	1.091024
C11	H30	1.087737
C12	H31	1.093739
C12	H32	1.093645
C13	C15	1.392684
C13	C16	1.391840
C14	H34	1.090366
C14	H35	1.089167
C14	H33	1.090355
C15	C17	1.385505
C16	H36	1.080677
C16	C18	1.382145
C17	C19	1.384269
C17	H37	1.081288
C18	H38	1.081901
C18	C19	1.387059
C20	H39	1.078458
C21	H40	1.078852
C22	C23	1.387150
C22	C24	1.389471
C23	C25	1.384645
C23	H41	1.081858
C24	C26	1.385223
C24	H42	1.082632
C25	H43	1.081065
C25	C27	1.385555
C26	C27	1.385639
C26	H44	1.081077

Total SCF energy

	Value	Units
Total Energy	-2044.66934686	Eh
Nuclear Repulsion	2780.81493957	Eh
Electronic Energy	-4825.48428643	Eh
One Electron Energy	-8332.00647063	Eh
Two Electron Energy	3506.52218420	Eh
Potential Energy	-4083.38981544	Eh
Kinetic Energy	2038.72046858	Eh
Virial Ratio	2.00291795
Dispersion correction	-0.025708776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.84701	-25.43515	1.41186
y	8.93465	-7.55213	1.38252
z	9.13104	-8.85674	0.27430
μ [Debye]			5.07084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66934686	Eh
Final Single Point Energy	-2044.69505564
Nuclear Repulsion	2780.81493957	Eh
Dispersion correction	-0.025708776	Eh

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