penconazole_CONF10_water

Title:	penconazole_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207482
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_CONF10_water
Cl	-0.314993	0.884695	-2.333944
Cl	4.119440	1.231239	0.598922
N	-1.216746	-2.319673	-0.185874
N	-1.236724	-2.955428	0.987772
N	0.563871	-3.568248	-0.203819
C	-1.795144	0.004770	0.364810
C	-2.725994	1.166138	0.006597
C	-2.124423	-1.235337	-0.473591
C	-0.319636	0.338688	0.349296
C	-2.540496	2.383886	0.901671
C	0.417934	0.731787	-0.766803
C	0.388864	0.226299	1.545180
C	-3.517038	3.499512	0.560443
C	1.775655	1.009190	-0.703145
C	1.742812	0.494230	1.646808
C	-0.132075	-2.679657	-0.870476
C	2.426984	0.888090	0.510979
C	-0.158207	-3.693088	0.923438
H	-2.023767	-0.263644	1.400217
H	-2.605833	1.454253	-1.039126
H	-3.754281	0.805543	0.105712
H	-2.070636	-1.038291	-1.541876
H	-3.140725	-1.560000	-0.255909
H	-2.670164	2.087086	1.947144
H	-1.516912	2.759163	0.815396
H	-0.144004	-0.080351	2.435651
H	-4.551812	3.164788	0.656469
H	-3.377762	3.846841	-0.465188
H	-3.386344	4.358759	1.218886
H	2.314011	1.313395	-1.589864
H	2.249492	0.394995	2.596315
H	0.096982	-2.290738	-1.850208
H	0.116015	-4.358262	1.727084

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	1.736806
Cl2	C17	1.729131
N3	C8	1.443067
N3	N4	1.334926
N3	C16	1.332209
N4	C18	1.308235
N5	C18	1.344504
N5	C16	1.310865
C6	C8	1.532712
C6	C7	1.530874
C6	C9	1.512900
C6	H19	1.093793
C7	C10	1.522655
C7	H21	1.094179
C7	H20	1.091323
C8	H23	1.088881
C8	H22	1.087636
C9	C12	1.394540
C9	C11	1.394350
C10	C13	1.521411
C10	H24	1.094494
C10	H25	1.093618
C11	C14	1.387231
C12	C15	1.383940
C12	H26	1.082091
C13	H27	1.091796
C13	H28	1.091767
C13	H29	1.090382
C14	C17	1.383109
C14	H30	1.081036
C15	C17	1.383230
C15	H31	1.080803
C16	H32	1.078703
C18	H33	1.078657

Solvation input


CPCM Dielectric	-0.02177685Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.15609880	Eh
Nuclear Repulsion	1584.26019517	Eh
Electronic Energy	-3173.41629397	Eh
One Electron Energy	-5325.33612476	Eh
Two Electron Energy	2151.91983079	Eh
Potential Energy	-3174.08706462	Eh
Kinetic Energy	1584.93096582	Eh
Virial Ratio	2.00266582
Dispersion correction	-0.018149587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.26853	26.79206	-1.47647
y	7.07098	-5.98978	1.08120
z	8.06926	-8.10726	-0.03800
μ [Debye]			4.65254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.1560988	Eh
Final Single Point Energy	-1589.17424839
CPCM Dielectric	-0.02177685	Eh
Nuclear Repulsion	1584.26019517	Eh
Dispersion correction	-0.018149587	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License