penconazole_CONF36_water

Title:	penconazole_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466729
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_CONF36_water
Cl	0.307623	-0.298351	-2.128038
Cl	-4.240463	-1.887328	0.174995
N	2.270722	-0.483058	0.636768
N	1.614767	-1.638132	0.777695
N	3.211540	-1.973985	-0.661441
C	0.768911	1.476000	0.390470
C	0.503384	2.870427	0.978202
C	1.837981	0.775233	1.232542
C	-0.479345	0.630099	0.310238
C	1.578194	3.901325	0.640334
C	-0.779502	-0.185154	-0.779020
C	-1.382395	0.608856	1.373184
C	1.607339	4.293314	-0.829560
C	-1.929311	-0.959454	-0.836832
C	-2.534652	-0.156463	1.352269
C	3.221080	-0.714976	-0.252692
C	-2.801869	-0.930662	0.234937
C	2.200251	-2.521757	-0.008867
H	1.176385	1.603047	-0.614254
H	-0.457056	3.229826	0.600939
H	0.397175	2.796771	2.063592
H	1.481646	0.560815	2.239882
H	2.736871	1.382044	1.315310
H	1.387375	4.792805	1.241829
H	2.565224	3.544252	0.946551
H	-1.182348	1.210236	2.250577
H	1.847968	3.451248	-1.480284
H	2.356537	5.063694	-1.013276
H	0.641913	4.690249	-1.148221
H	-2.132645	-1.575327	-1.701630
H	-3.211926	-0.142936	2.194695
H	3.903297	0.055891	-0.572550
H	1.872496	-3.546433	-0.069274
H	0.837572	-1.745631	1.424934

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	1.736233
Cl2	C17	1.728686
N3	C8	1.457912
N3	N4	1.335789
N3	C16	1.322159
N4	C18	1.319949
N4	H34	1.017107
N5	C18	1.322351
N5	C16	1.323734
C6	H19	1.091626
C6	C7	1.536346
C6	C9	1.510010
C6	C8	1.530709
C7	H21	1.093059
C7	H20	1.092676
C7	C10	1.527129
C8	H23	1.087692
C8	H22	1.089809
C9	C12	1.394921
C9	C11	1.393275
C10	H25	1.093388
C10	H24	1.092220
C10	C13	1.521543
C11	C14	1.387423
C12	H26	1.082356
C12	C15	1.383419
C13	H27	1.091063
C13	H28	1.090199
C13	H29	1.091398
C14	H30	1.080981
C14	C17	1.382344
C15	H31	1.081002
C15	C17	1.385359
C16	H32	1.077945
C18	H33	1.077513

Solvation input


CPCM Dielectric	-0.11704074Eh
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	-1589.59845167	Eh
Nuclear Repulsion	1607.96439268	Eh
Electronic Energy	-3197.56284435	Eh
One Electron Energy	-5351.10279871	Eh
Two Electron Energy	2153.53995436	Eh
Potential Energy	-3174.82956060	Eh
Kinetic Energy	1585.23110893	Eh
Virial Ratio	2.00275502

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.82995	-15.67071	3.15924
y	26.71898	-27.08253	-0.36354
z	10.05680	-7.21985	2.83695
μ [Debye]			10.83213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.59845167	Eh
Dispersion correction	-0.01898444	Eh
Final Single Point Energy	-1589.61743611	Eh
CPCM Dielectric	-0.11704074	Eh
Nuclear Repulsion	1607.96439268	Eh

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