difenoconazole_RR_CONF55_gas

Title:	difenoconazole_RR_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438551
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_RR_CONF55_gas
Cl	1.688833	-0.615794	2.851902
Cl	-7.088344	-2.045147	-2.707563
O	3.268683	-0.252285	0.383680
O	2.478558	1.063435	-1.257876
O	-3.027029	-0.620694	1.260196
N	4.114028	2.401904	0.686470
N	4.433286	3.291789	-0.258526
N	6.287537	2.438512	0.672802
C	2.364167	0.774628	0.105420
C	3.675397	-0.852953	-0.834734
C	2.753354	2.013553	0.929539
C	3.538416	0.311057	-1.808516
C	0.925900	0.378621	0.417674
C	2.824740	-2.060044	-1.186711
C	0.544659	-0.239401	1.607621
C	-0.085534	0.663512	-0.494895
C	-0.772363	-0.585847	1.860311
C	-1.410629	0.340118	-0.261788
C	-1.751827	-0.296294	0.923263
C	5.233771	1.896165	1.225999
C	5.743289	3.284435	-0.228501
C	-3.933192	-0.942944	0.291421
C	-5.189303	-0.361865	0.365572
C	-3.647020	-1.867975	-0.704485
C	-6.166326	-0.706103	-0.554576
C	-4.620004	-2.203443	-1.630641
C	-5.876114	-1.621401	-1.553117
H	4.718296	-1.153506	-0.711383
H	2.624938	1.814373	1.993019
H	2.107027	2.847445	0.660765
H	4.453270	0.909585	-1.867111
H	3.263549	-0.002621	-2.817365
H	2.820525	-2.779619	-0.368643
H	3.226520	-2.559284	-2.069502
H	1.791362	-1.782054	-1.398205
H	0.170531	1.157534	-1.421051
H	-1.041489	-1.075879	2.785899
H	-2.161940	0.590437	-0.998652
H	5.226419	1.152644	2.007396
H	6.329698	3.918092	-0.875322
H	-5.404210	0.353715	1.147983
H	-2.671456	-2.333618	-0.759791
H	-7.147806	-0.256647	-0.496182
H	-4.402024	-2.924638	-2.406015

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	1.731774
Cl2	C27	1.726791
O3	C10	1.418010
O3	C9	1.396470
O4	C12	1.411586
O4	C9	1.398238
O5	C22	1.365101
O5	C19	1.358271
N6	C11	1.435734
N6	C20	1.341897
N6	N7	1.336727
N7	C21	1.310368
N8	C21	1.350607
N8	C20	1.307895
C9	C11	1.538042
C9	C13	1.524118
C10	H28	1.092330
C10	C12	1.523790
C10	C14	1.518082
C11	H29	1.089566
C11	H30	1.088740
C12	H32	1.091660
C12	H31	1.094818
C13	C15	1.394012
C13	C16	1.391741
C14	H35	1.090815
C14	H34	1.090866
C14	H33	1.089514
C15	C17	1.385072
C16	C18	1.383763
C16	H36	1.080459
C17	C19	1.386091
C17	H37	1.081329
C18	H38	1.081710
C18	C19	1.387726
C20	H39	1.078637
C21	H40	1.078784
C22	C24	1.389030
C22	C23	1.385989
C23	H41	1.081853
C23	C25	1.385549
C24	C26	1.384558
C24	H42	1.082408
C25	C27	1.385308
C25	H43	1.081075
C26	H44	1.081130
C26	C27	1.386577

Total SCF energy

	Value	Units
Total Energy	-2044.66898657	Eh
Nuclear Repulsion	2708.88479241	Eh
Electronic Energy	-4753.55377897	Eh
One Electron Energy	-8187.75534617	Eh
Two Electron Energy	3434.20156720	Eh
Potential Energy	-4083.38233667	Eh
Kinetic Energy	2038.71335010	Eh
Virial Ratio	2.00292127
Dispersion correction	-0.024996195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.29312	-21.09156	-0.79844
y	1.77274	-2.56804	-0.79530
z	-7.32845	7.00659	-0.32186
μ [Debye]			2.97900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66898657	Eh
Final Single Point Energy	-2044.69398276
Nuclear Repulsion	2708.88479241	Eh
Dispersion correction	-0.024996195	Eh

Report data

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