penconazole_CONF51_gas

Title:	penconazole_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465681
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C13H16Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
penconazole_CONF51_gas
Cl	0.451655	0.319076	2.985753
Cl	3.862630	-1.920968	-0.458521
N	-2.356533	-0.659802	-0.142337
N	-1.569829	-1.741272	-0.205136
N	-2.935354	-1.843593	-1.893740
C	-1.084017	1.379472	0.544835
C	-1.499374	2.349570	-0.561455
C	-2.205444	0.379851	0.875472
C	0.203063	0.625630	0.295169
C	-0.517820	3.499546	-0.766060
C	0.935711	0.063669	1.344263
C	0.667219	0.377112	-0.995633
C	-0.981975	4.465062	-1.846306
C	2.061244	-0.717934	1.124560
C	1.787622	-0.396243	-1.243726
C	-3.174301	-0.755065	-1.183011
C	2.480126	-0.949759	-0.176538
C	-1.935590	-2.437001	-1.275364
H	-0.969369	1.967935	1.460326
H	-1.662941	1.829956	-1.512790
H	-2.471781	2.771628	-0.287553
H	-3.171125	0.879795	0.944834
H	-2.032624	-0.119703	1.829027
H	-0.398806	4.034353	0.180058
H	0.472872	3.114952	-1.017816
H	0.148017	0.804058	-1.843613
H	-1.952752	4.899793	-1.605880
H	-1.071250	3.971205	-2.814998
H	-0.277368	5.286431	-1.964269
H	2.611466	-1.128210	1.960143
H	2.125124	-0.559964	-2.257599
H	-3.939505	-0.021498	-1.386738
H	-1.459689	-3.361065	-1.565956
H	-0.796432	-1.873724	0.437350

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.730327
Cl2	C17	1.712915
N3	C8	1.462751
N3	C16	1.326960
N3	N4	1.338814
N4	C18	1.327858
N4	H34	1.014137
N5	C16	1.321788
N5	C18	1.316833
C6	H19	1.094329
C6	C8	1.538233
C6	C7	1.528885
C6	C9	1.512344
C7	H21	1.094866
C7	H20	1.096262
C7	C10	1.525699
C8	H22	1.089631
C8	H23	1.090270
C9	C12	1.394049
C9	C11	1.397559
C10	H24	1.093308
C10	H25	1.092137
C10	C13	1.521378
C11	C14	1.387803
C12	H26	1.082092
C12	C15	1.383810
C13	H28	1.090976
C13	H27	1.090506
C13	H29	1.088592
C14	H30	1.081328
C14	C17	1.386384
C15	C17	1.387383
C15	H31	1.081041
C16	H32	1.079427
C18	H33	1.079268

Total SCF energy

	Value	Units
Total Energy	-1589.50199439	Eh
Nuclear Repulsion	1601.76314139	Eh
Electronic Energy	-3191.26513578	Eh
One Electron Energy	-5339.47541226	Eh
Two Electron Energy	2148.21027648	Eh
Potential Energy	-3174.73291156	Eh
Kinetic Energy	1585.23091717	Eh
Virial Ratio	2.00269429

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.87272	17.18922	-2.68349
y	23.18327	-23.91295	-0.72967
z	-12.36444	12.09746	-0.26698
μ [Debye]			7.10106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.50199439	Eh
Dispersion correction	-0.0190165	Eh
Final Single Point Energy	-1589.52101089	Eh
Nuclear Repulsion	1601.76314139	Eh

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