penconazole_CONF61_gas

Title:	penconazole_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207522
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF61_gas
Cl	0.865943	0.217930	2.666117
Cl	3.872540	3.486909	-0.297283
N	-1.548926	-2.604501	-1.005999
N	-1.347409	-3.557082	-0.094776
N	-3.311873	-3.869956	-1.127664
C	-0.512265	-0.653651	0.065837
C	-1.854221	0.008561	0.421320
C	-0.598334	-1.535331	-1.183035
C	0.597885	0.363354	-0.037082
C	-2.408213	0.984161	-0.609457
C	1.268625	0.826493	1.096275
C	0.989212	0.918230	-1.253542
C	-3.727871	1.594798	-0.157810
C	2.271553	1.780410	1.029263
C	1.987476	1.872553	-1.353722
C	-2.728322	-2.802825	-1.610391
C	2.625702	2.299469	-0.203282
C	-2.427512	-4.293593	-0.202672
H	-0.266255	-1.332760	0.885857
H	-2.590375	-0.777496	0.614525
H	-1.731572	0.530103	1.373763
H	0.377551	-1.969885	-1.404555
H	-0.916484	-0.978254	-2.064428
H	-1.684825	1.781847	-0.795774
H	-2.563867	0.483413	-1.570452
H	0.501729	0.605093	-2.167038
H	-4.485373	0.826617	0.004102
H	-4.118153	2.292953	-0.898058
H	-3.608652	2.140868	0.778851
H	2.769667	2.110765	1.929511
H	2.262840	2.278331	-2.316782
H	-3.110812	-2.156850	-2.385964
H	-2.579397	-5.171600	0.405036

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	C11	1.731157
Cl2	C17	1.724371
N3	C8	1.441559
N3	C16	1.339999
N3	N4	1.333547
N4	C18	1.311759
N5	C18	1.348026
N5	C16	1.308559
C6	C7	1.538096
C6	C8	1.531159
C6	C9	1.509081
C6	H19	1.092768
C7	C10	1.523550
C7	H20	1.094137
C7	H21	1.092793
C8	H22	1.090990
C8	H23	1.090141
C9	C11	1.396026
C9	C12	1.393126
C10	C13	1.522616
C10	H25	1.094755
C10	H24	1.092844
C11	C14	1.385754
C12	C15	1.384666
C12	H26	1.081744
C13	H27	1.090929
C13	H29	1.090752
C13	H28	1.089820
C14	C17	1.383478
C14	H30	1.080601
C15	C17	1.383149
C15	H31	1.080725
C16	H32	1.079396
C18	H33	1.078552

Total SCF energy

	Value	Units
Total Energy	-1589.14190458	Eh
Nuclear Repulsion	1524.00257710	Eh
Electronic Energy	-3113.14448167	Eh
One Electron Energy	-5204.47832233	Eh
Two Electron Energy	2091.33384066	Eh
Potential Energy	-3174.02046289	Eh
Kinetic Energy	1584.87855831	Eh
Virial Ratio	2.00269001
Dispersion correction	-0.016670452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.98942	27.10283	0.11341
y	-4.72162	5.56947	0.84785
z	-10.21510	9.49778	-0.71732
μ [Debye]			2.83757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14190458	Eh
Final Single Point Energy	-1589.15857503
Nuclear Repulsion	1524.0025771	Eh
Dispersion correction	-0.016670452	Eh

Report data

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