penconazole_CONF79_water

Title:	penconazole_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465704
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_CONF79_water
Cl	-1.097427	0.421780	-2.883667
Cl	-3.922267	-2.340431	0.715028
N	2.274564	-0.401842	0.015408
N	3.169682	-0.120425	0.967492
N	2.416540	-2.123253	1.360874
C	0.647818	1.404070	-0.535790
C	0.991356	2.378543	0.593423
C	1.834176	0.545951	-0.998670
C	-0.527408	0.507907	-0.224226
C	2.033430	3.422848	0.209645
C	-1.353702	-0.008593	-1.222804
C	-0.797328	0.096791	1.079469
C	2.270053	4.420417	1.332550
C	-2.398913	-0.877538	-0.952231
C	-1.830392	-0.773585	1.385238
C	1.826479	-1.616504	0.288092
C	-2.625649	-1.253652	0.360414
C	3.243906	-1.172446	1.761557
H	0.402772	2.010288	-1.412195
H	0.068534	2.890484	0.879643
H	1.328667	1.853082	1.491427
H	2.689941	1.156027	-1.280127
H	1.570623	-0.053545	-1.867814
H	2.982930	2.942530	-0.043148
H	1.706647	3.949771	-0.691208
H	-0.187608	0.463144	1.893954
H	2.638860	3.923300	2.231416
H	1.350402	4.943781	1.599382
H	3.006095	5.172217	1.046751
H	-3.021089	-1.252772	-1.752853
H	-2.005802	-1.067983	2.410403
H	1.088608	-2.109059	-0.325450
H	3.908655	-1.212599	2.609016
H	3.667332	0.766484	0.989511

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	1.734752
Cl2	C17	1.728600
N3	N4	1.336748
N3	C8	1.456231
N3	C16	1.323080
N4	H34	1.017226
N4	C18	1.320150
N5	C18	1.322541
N5	C16	1.325077
C6	C7	1.530601
C6	H19	1.093450
C6	C9	1.510409
C6	C8	1.535601
C7	H20	1.093438
C7	H21	1.093755
C7	C10	1.524394
C8	H23	1.088240
C8	H22	1.088000
C9	C12	1.393375
C9	C11	1.395239
C10	C13	1.520543
C10	H25	1.093605
C10	H24	1.093691
C11	C14	1.385908
C12	H26	1.081369
C12	C15	1.385016
C13	H28	1.091269
C13	H27	1.091377
C13	H29	1.090249
C14	C17	1.384163
C14	H30	1.081156
C15	C17	1.383171
C15	H31	1.080927
C16	H32	1.078656
C18	H33	1.077817

Solvation input


CPCM Dielectric	-0.12174785Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1589.59958548	Eh
Nuclear Repulsion	1584.22382447	Eh
Electronic Energy	-3173.82340995	Eh
One Electron Energy	-5303.77446649	Eh
Two Electron Energy	2129.95105655	Eh
Potential Energy	-3174.80964988	Eh
Kinetic Energy	1585.21006441	Eh
Virial Ratio	2.00276905

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	26.95546	-21.27892	5.67654
y	25.23580	-24.08125	1.15455
z	10.18948	-9.24525	0.94423
μ [Debye]			14.91835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.59958548	Eh
Dispersion correction	-0.0186389	Eh
Final Single Point Energy	-1589.61822438	Eh
CPCM Dielectric	-0.12174785	Eh
Nuclear Repulsion	1584.22382447	Eh

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