difenoconazole_RR_CONF5_gas

Title:	difenoconazole_RR_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210231
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_CONF5_gas
Cl	1.036816	-0.812537	-2.548235
Cl	-6.965631	0.589929	-1.134712
O	4.045568	-0.102416	0.733221
O	3.720349	-0.862239	-1.336553
O	-2.072980	-1.409660	1.384195
N	2.519083	2.285927	0.046248
N	1.228184	2.618442	-0.055298
N	2.118683	3.497946	1.805208
C	3.162765	-0.047429	-0.357255
C	4.821522	-1.293136	0.642881
C	3.133529	1.388458	-0.893608
C	4.304410	-1.939305	-0.646355
C	1.767879	-0.493945	0.069253
C	4.668840	-2.161673	1.872104
C	0.760327	-0.812222	-0.839896
C	1.423640	-0.488023	1.416797
C	-0.523057	-1.126709	-0.426878
C	0.143761	-0.777798	1.853874
C	-0.831633	-1.095661	0.925084
C	3.032842	2.813517	1.167736
C	1.033957	3.346041	1.016615
C	-3.176255	-0.913232	0.754045
C	-3.212756	0.358928	0.196013
C	-4.306446	-1.717218	0.734206
C	-4.382099	0.817381	-0.388228
C	-5.477182	-1.252591	0.159042
C	-5.509830	0.012267	-0.405745
H	5.871227	-0.999780	0.530421
H	2.565033	1.436096	-1.819835
H	4.154937	1.712449	-1.098501
H	5.093503	-2.366867	-1.264408
H	3.567085	-2.723674	-0.430552
H	3.634984	-2.481231	2.007943
H	4.987408	-1.635765	2.771511
H	5.288626	-3.054997	1.777995
H	2.172223	-0.220415	2.148576
H	-1.275813	-1.380471	-1.161202
H	-0.100251	-0.747422	2.906831
H	4.059082	2.673784	1.468537
H	0.075753	3.789890	1.236550
H	-2.338890	0.997973	0.210339
H	-4.269236	-2.704889	1.174318
H	-4.412713	1.806077	-0.824709
H	-6.358338	-1.878718	0.144633

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	1.730569
Cl2	C27	1.727554
O3	C10	1.424107
O3	C9	1.404102
O4	C12	1.406262
O4	C9	1.390626
O5	C22	1.364091
O5	C19	1.360265
N6	C11	1.437471
N6	C20	1.341654
N6	N7	1.336899
N7	C21	1.310008
N8	C21	1.349661
N8	C20	1.307861
C9	C11	1.533069
C9	C13	1.525448
C10	C12	1.532015
C10	C14	1.512831
C10	H28	1.095712
C11	H30	1.090975
C11	H29	1.087821
C12	H32	1.097932
C12	H31	1.089709
C13	C15	1.393920
C13	C16	1.390831
C14	H35	1.091338
C14	H33	1.090609
C14	H34	1.089494
C15	C17	1.384399
C16	C18	1.383147
C16	H36	1.080505
C17	C19	1.387078
C17	H37	1.081789
C18	C19	1.383865
C18	H38	1.081288
C20	H39	1.078506
C21	H40	1.078670
C22	C23	1.389649
C22	C24	1.387126
C23	C25	1.385236
C23	H41	1.082694
C24	C26	1.384671
C24	H42	1.081932
C25	C27	1.385746
C25	H43	1.081190
C26	C27	1.385610
C26	H44	1.081054

Total SCF energy

	Value	Units
Total Energy	-2044.66856306	Eh
Nuclear Repulsion	2790.26126048	Eh
Electronic Energy	-4834.92982354	Eh
One Electron Energy	-8350.98046129	Eh
Two Electron Energy	3516.05063775	Eh
Potential Energy	-4083.38920920	Eh
Kinetic Energy	2038.72064613	Eh
Virial Ratio	2.00291748
Dispersion correction	-0.026103457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.51678	-28.02709	1.48970
y	-6.96501	5.64909	-1.31592
z	14.16459	-13.96397	0.20061
μ [Debye]			5.07792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66856306	Eh
Final Single Point Energy	-2044.69466652
Nuclear Repulsion	2790.26126048	Eh
Dispersion correction	-0.026103457	Eh

Report data

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