penconazole_CONF25_water

Title:	penconazole_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207469
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_CONF25_water
Cl	0.424656	0.262721	2.620867
Cl	4.026984	3.188225	-0.020976
N	-1.324969	-2.815203	-0.883641
N	-2.314089	-2.962718	-1.768243
N	-2.496657	-4.484367	-0.128672
C	-0.747187	-0.503386	-0.180164
C	-1.970206	0.210834	-0.762716
C	-0.344899	-1.755650	-0.972145
C	0.443609	0.420867	-0.099830
C	-2.426948	1.392400	0.083926
C	1.039311	0.814606	1.095838
C	1.001086	0.929847	-1.272651
C	-3.658202	2.075161	-0.490471
C	2.136727	1.663866	1.134828
C	2.095839	1.775323	-1.270763
C	-1.452328	-3.720925	0.085265
C	2.656955	2.134407	-0.056483
C	-2.982825	-3.973078	-1.274012
H	-1.005747	-0.834573	0.828276
H	-1.753474	0.544281	-1.783420
H	-2.793726	-0.502336	-0.845733
H	0.595022	-2.152278	-0.589063
H	-0.195595	-1.534148	-2.027872
H	-2.639153	1.046108	1.099700
H	-1.618256	2.122894	0.173955
H	0.565022	0.663019	-2.227197
H	-3.461827	2.474136	-1.487412
H	-3.980164	2.906698	0.137590
H	-4.497640	1.382248	-0.573243
H	2.573357	1.951341	2.080967
H	2.499985	2.146494	-2.201936
H	-0.762241	-3.796770	0.911206
H	-3.860198	-4.362330	-1.766154

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	1.734385
Cl2	C17	1.728807
N3	C8	1.446037
N3	N4	1.335155
N3	C16	1.332416
N4	C18	1.308549
N5	C18	1.345206
N5	C16	1.311196
C6	C8	1.535329
C6	C7	1.531422
C6	C9	1.509534
C6	H19	1.092469
C7	C10	1.523652
C7	H20	1.095443
C7	H21	1.092561
C8	H22	1.089733
C8	H23	1.088997
C9	C12	1.394758
C9	C11	1.392664
C10	C13	1.520553
C10	H24	1.093959
C10	H25	1.093485
C11	C14	1.388195
C12	C15	1.383227
C12	H26	1.082824
C13	H29	1.091621
C13	H27	1.091621
C13	H28	1.090676
C14	C17	1.382486
C14	H30	1.080956
C15	C17	1.385016
C15	H31	1.080826
C16	H32	1.078958
C18	H33	1.078659

Solvation input


CPCM Dielectric	-0.02276590Eh
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	-1589.15637977	Eh
Nuclear Repulsion	1518.26095696	Eh
Electronic Energy	-3107.41733673	Eh
One Electron Energy	-5192.85388389	Eh
Two Electron Energy	2085.43654716	Eh
Potential Energy	-3174.06339423	Eh
Kinetic Energy	1584.90701446	Eh
Virial Ratio	2.00268114
Dispersion correction	-0.016289196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.11954	25.91134	0.79180
y	-2.69086	3.43579	0.74492
z	-11.14732	10.73247	-0.41484
μ [Debye]			2.95763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.15637977	Eh
Final Single Point Energy	-1589.17266897
CPCM Dielectric	-0.0227659	Eh
Nuclear Repulsion	1518.26095696	Eh
Dispersion correction	-0.016289196	Eh

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