penconazole_CONF25_gas

Title:	penconazole_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207538
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_gas
Cl	1.122643	-0.671446	2.301189
Cl	4.142752	3.100958	0.022566
N	-1.309905	-2.779881	-0.702931
N	-2.169879	-2.998153	-1.701186
N	-2.596859	-4.379497	0.012474
C	-0.761371	-0.421031	-0.123222
C	-1.977926	0.189154	-0.817675
C	-0.311576	-1.741784	-0.770252
C	0.445714	0.485893	-0.066151
C	-2.502308	1.444756	-0.130571
C	1.361387	0.431633	0.983797
C	0.738569	1.375051	-1.097105
C	-3.762993	1.981727	-0.792083
C	2.495121	1.228090	1.026077
C	1.863326	2.180840	-1.087987
C	-1.581377	-3.610919	0.313090
C	2.737027	2.104055	-0.016772
C	-2.919453	-3.965856	-1.229973
H	-1.060330	-0.647959	0.904529
H	-1.762532	0.393808	-1.871655
H	-2.772615	-0.559921	-0.835265
H	0.588530	-2.109228	-0.275293
H	-0.068658	-1.589901	-1.821676
H	-2.708342	1.216263	0.919459
H	-1.735434	2.223351	-0.121197
H	0.061988	1.450694	-1.938201
H	-3.582238	2.245301	-1.835428
H	-4.127293	2.875648	-0.286220
H	-4.565709	1.243173	-0.776099
H	3.178221	1.162362	1.860801
H	2.056025	2.862364	-1.904346
H	-1.016294	-3.620446	1.233184
H	-3.726289	-4.391315	-1.805721

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	1.734734
Cl2	C17	1.723782
N3	C8	1.441818
N3	C16	1.340380
N3	N4	1.335556
N4	C18	1.311622
N5	C18	1.348644
N5	C16	1.308543
C6	C8	1.537970
C6	C7	1.527939
C6	C9	1.510901
C6	H19	1.094141
C7	C10	1.524344
C7	H20	1.095058
C7	H21	1.092224
C8	H22	1.090958
C8	H23	1.089757
C9	C11	1.394199
C9	C12	1.392563
C10	C13	1.521599
C10	H24	1.094176
C10	H25	1.092883
C11	C14	1.386176
C12	C15	1.383639
C12	H26	1.082093
C13	H27	1.091198
C13	H29	1.090904
C13	H28	1.089820
C14	C17	1.383245
C14	H30	1.080606
C15	C17	1.384468
C15	H31	1.080764
C16	H32	1.079807
C18	H33	1.078650

Total SCF energy

	Value	Units
Total Energy	-1589.14372816	Eh
Nuclear Repulsion	1519.84858126	Eh
Electronic Energy	-3108.99230943	Eh
One Electron Energy	-5196.10941725	Eh
Two Electron Energy	2087.11710783	Eh
Potential Energy	-3174.02306305	Eh
Kinetic Energy	1584.87933488	Eh
Virial Ratio	2.00269067
Dispersion correction	-0.016285113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.23206	28.62393	0.39187
y	0.59817	0.29736	0.89554
z	-10.93636	10.78407	-0.15229
μ [Debye]			2.51463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14372816	Eh
Final Single Point Energy	-1589.16001328
Nuclear Repulsion	1519.84858126	Eh
Dispersion correction	-0.016285113	Eh

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