pyraclonil_CONF3_gas

Title:	pyraclonil_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362890
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClN6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyraclonil_CONF3_gas
Cl	0.623753	2.435930	-0.864807
N	2.187941	-0.653421	0.769545
N	0.971514	-0.796971	1.263717
N	-1.063525	0.405852	1.081587
N	-1.974416	-0.981774	-0.640459
N	-1.435328	1.296662	2.023619
N	-5.694283	0.052233	0.357820
C	4.548414	-0.420172	-0.716929
C	3.611186	0.784427	-0.676383
C	4.567675	-1.127934	0.633782
C	3.192507	-1.674413	0.982024
C	2.321990	0.428711	-0.025763
C	1.085915	1.029559	-0.028793
C	0.289413	0.222140	0.788817
C	-2.114961	-0.104598	0.392073
C	-3.239009	0.504209	0.934136
C	-2.731346	1.367902	1.935375
C	-1.217569	-2.208305	-0.483194
C	-2.917502	-0.957394	-1.735873
C	-4.587567	0.255153	0.611897
C	-0.060261	-2.271078	-1.375276
C	0.872425	-2.322450	-2.128733
H	4.221266	-1.120035	-1.491368
H	5.552874	-0.096677	-0.991482
H	3.418866	1.172370	-1.677927
H	4.080686	1.600790	-0.118773
H	5.278447	-1.955221	0.627373
H	4.899722	-0.432979	1.410258
H	2.949333	-2.535200	0.353899
H	3.136727	-1.993266	2.021974
H	-3.295492	2.015544	2.587735
H	-0.883597	-2.317368	0.548536
H	-1.871571	-3.064873	-0.686264
H	-2.412470	-1.294198	-2.642179
H	-3.263220	0.058427	-1.912513
H	-3.789768	-1.594962	-1.565629
H	1.687999	-2.365391	-2.809344

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	C13	1.700115
N2	C12	1.349627
N2	C11	1.448007
N2	N3	1.320798
N3	C14	1.315059
N4	N6	1.348779
N4	C14	1.396390
N4	C15	1.357021
N5	C18	1.449803
N5	C15	1.362099
N5	C19	1.445662
N6	C17	1.300971
N7	C20	1.153496
C8	H24	1.090398
C8	C9	1.526794
C8	H23	1.093887
C8	C10	1.525031
C9	H26	1.094444
C9	H25	1.091136
C9	C12	1.487235
C10	H27	1.090707
C10	C11	1.520197
C10	H28	1.093678
C11	H30	1.089162
C11	H29	1.092991
C12	C13	1.374376
C13	C14	1.398151
C15	C16	1.388511
C16	C20	1.408714
C16	C17	1.416392
C17	H31	1.078552
C18	H33	1.096661
C18	H32	1.089908
C18	C21	1.462571
C19	H34	1.090818
C19	H36	1.093766
C19	H35	1.087481
C21	C22	1.200100
C22	H37	1.063126

Total SCF energy

	Value	Units
Total Energy	-1369.28854975	Eh
Nuclear Repulsion	1950.50129718	Eh
Electronic Energy	-3319.78984693	Eh
One Electron Energy	-5743.95719754	Eh
Two Electron Energy	2424.16735061	Eh
Potential Energy	-2734.09702413	Eh
Kinetic Energy	1364.80847438	Eh
Virial Ratio	2.00328257
Dispersion correction	-0.021476253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.12984	-14.81505	3.31479
y	-15.72065	14.70674	-1.01390
z	-5.58638	4.71109	-0.87529
μ [Debye]			9.08741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.28854975	Eh
Final Single Point Energy	-1369.31002601
Nuclear Repulsion	1950.50129718	Eh
Dispersion correction	-0.021476253	Eh

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