pyraclonil_CONF8_gas

Title:	pyraclonil_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362887
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_CONF8_gas
Cl	1.204447	1.577034	2.431067
N	2.059582	-0.122217	-0.890692
N	0.769817	0.054189	-1.128013
N	-1.048170	0.950844	0.078382
N	-1.990870	-1.185196	-0.473172
N	-1.410409	2.209588	0.399908
N	-5.706694	0.278823	-0.004426
C	4.803094	-0.060089	-0.389917
C	3.868063	0.275236	0.769513
C	4.216228	-1.182354	-1.240501
C	2.906383	-0.751626	-1.881233
C	2.459489	0.365983	0.300448
C	1.322630	0.873029	0.886807
C	0.306361	0.648893	-0.052543
C	-2.110156	0.128603	-0.131002
C	-3.230116	0.933301	0.047175
C	-2.709669	2.210876	0.369266
C	-1.148752	-2.067187	0.311642
C	-3.079581	-1.832060	-1.170702
C	-4.588546	0.561995	0.009412
C	-0.316774	-2.935632	-0.518092
C	0.337548	-3.697634	-1.174242
H	4.959015	0.826548	-1.010723
H	5.780995	-0.346386	-0.001868
H	4.153702	1.212078	1.250617
H	3.939912	-0.497892	1.540737
H	4.910424	-1.474774	-2.029318
H	4.051110	-2.068283	-0.620627
H	3.088928	-0.044061	-2.693772
H	2.358628	-1.598618	-2.292554
H	-3.268261	3.107460	0.586456
H	-0.512895	-1.491075	0.984226
H	-1.770111	-2.700148	0.959818
H	-3.873677	-2.180812	-0.503458
H	-2.683568	-2.689636	-1.714625
H	-3.514372	-1.153713	-1.900933
H	0.912131	-4.366922	-1.767935

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	1.701273
N2	C11	1.447204
N2	C12	1.347991
N2	N3	1.323229
N3	C14	1.313431
N4	C15	1.359315
N4	N6	1.348715
N4	C14	1.393940
N5	C15	1.362856
N5	C18	1.450174
N5	C19	1.445778
N6	C17	1.299622
N7	C20	1.153531
C8	C9	1.526763
C8	H23	1.093543
C8	C10	1.525576
C8	H24	1.090339
C9	H25	1.091203
C9	C12	1.487393
C9	H26	1.094384
C10	H28	1.093791
C10	C11	1.520447
C10	H27	1.090711
C11	H30	1.089319
C11	H29	1.092790
C12	C13	1.375995
C13	C14	1.401934
C15	C16	1.390538
C16	C20	1.408768
C16	C17	1.416618
C17	H31	1.078452
C18	H32	1.090224
C18	H33	1.098571
C18	C21	1.461110
C19	H34	1.094272
C19	H35	1.090007
C19	H36	1.087398
C21	C22	1.199715
C22	H37	1.063280

Total SCF energy

	Value	Units
Total Energy	-1369.28750377	Eh
Nuclear Repulsion	1929.07661810	Eh
Electronic Energy	-3298.36412187	Eh
One Electron Energy	-5701.11045266	Eh
Two Electron Energy	2402.74633079	Eh
Potential Energy	-2734.08675016	Eh
Kinetic Energy	1364.79924640	Eh
Virial Ratio	2.00328858
Dispersion correction	-0.020425625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.92296	-12.67431	3.24864
y	-16.31162	14.96281	-1.34881
z	-12.00863	11.53564	-0.47299
μ [Debye]			9.02130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.28750377	Eh
Final Single Point Energy	-1369.30792939
Nuclear Repulsion	1929.0766181	Eh
Dispersion correction	-0.020425625	Eh

Report data

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