difenoconazole_RR_CONF17_gas

Title:	difenoconazole_RR_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438568
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_CONF17_gas
Cl	1.149437	-0.450617	1.917131
Cl	-6.866751	0.689754	0.572053
O	3.783663	-0.366034	0.715163
O	4.117989	-0.260924	-1.477282
O	-2.017327	-1.529024	-1.845900
N	2.474538	2.245333	0.597675
N	1.206030	2.602209	0.370105
N	1.759935	2.991749	2.508161
C	3.241635	0.138520	-0.462825
C	4.498898	-1.556102	0.414780
C	3.290461	1.669938	-0.432603
C	4.550589	-1.555229	-1.123354
C	1.828600	-0.371358	-0.743294
C	3.841162	-2.788564	0.999083
C	0.855533	-0.619590	0.224063
C	1.448550	-0.527089	-2.074583
C	-0.428092	-1.011449	-0.124575
C	0.171044	-0.900975	-2.445967
C	-0.772488	-1.137346	-1.460591
C	2.785445	2.480106	1.881027
C	0.818828	3.040852	1.542183
C	-3.112149	-0.977414	-1.246494
C	-4.221934	-1.792517	-1.080731
C	-3.158643	0.355701	-0.857317
C	-5.382402	-1.278021	-0.527124
C	-4.316909	0.865356	-0.294610
C	-5.424272	0.048609	-0.130400
H	5.501939	-1.443698	0.838056
H	2.951721	2.066061	-1.388724
H	4.325678	1.979006	-0.280296
H	5.553525	-1.708687	-1.521793
H	3.889527	-2.324035	-1.542587
H	4.447537	-3.670506	0.784867
H	2.848171	-2.952636	0.579146
H	3.743512	-2.707275	2.080493
H	2.176632	-0.335910	-2.851046
H	-1.155785	-1.202925	0.652847
H	-0.096506	-1.001733	-3.488977
H	3.754049	2.260075	2.301210
H	-0.177839	3.419440	1.706303
H	-4.177081	-2.828371	-1.389476
H	-2.300067	1.002362	-0.986330
H	-6.248048	-1.912522	-0.397854
H	-4.355354	1.901733	0.010425

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	1.726676
Cl2	C27	1.727788
O3	C9	1.391411
O3	C10	1.420582
O4	C9	1.398812
O4	C12	1.409834
O5	C22	1.364623
O5	C19	1.360698
N6	C20	1.341184
N6	C11	1.434672
N6	N7	1.337259
N7	C21	1.310000
N8	C20	1.306425
N8	C21	1.349521
C9	C11	1.532494
C9	C13	1.528171
C10	C12	1.539003
C10	H28	1.094481
C10	C14	1.514262
C11	H30	1.091052
C11	H29	1.088956
C12	H31	1.090038
C12	H32	1.097188
C13	C16	1.393205
C13	C15	1.394367
C14	H34	1.090549
C14	H33	1.091513
C14	H35	1.088848
C15	C17	1.386649
C16	H36	1.081456
C16	C18	1.381933
C17	H37	1.081936
C17	C19	1.385423
C18	C19	1.384590
C18	H38	1.081483
C20	H39	1.078499
C21	H40	1.078707
C22	C23	1.386901
C22	C24	1.389538
C23	C25	1.384873
C23	H41	1.081817
C24	C26	1.384907
C24	H42	1.082575
C25	H43	1.081039
C25	C27	1.385312
C26	H44	1.081019
C26	C27	1.385747

Total SCF energy

	Value	Units
Total Energy	-2044.66542623	Eh
Nuclear Repulsion	2817.46274782	Eh
Electronic Energy	-4862.12817405	Eh
One Electron Energy	-8405.61562899	Eh
Two Electron Energy	3543.48745494	Eh
Potential Energy	-4083.39439055	Eh
Kinetic Energy	2038.72896432	Eh
Virial Ratio	2.00291184
Dispersion correction	-0.026532605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.36858	-25.86911	1.49947
y	-9.28912	8.06606	-1.22306
z	-7.78338	6.74824	-1.03513
μ [Debye]			5.57795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66542623	Eh
Final Single Point Energy	-2044.69195883
Nuclear Repulsion	2817.46274782	Eh
Dispersion correction	-0.026532605	Eh

Report data

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