penconazole_CONF11_water

Title:	penconazole_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207481
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_CONF11_water
Cl	0.029303	-0.289465	2.465427
Cl	4.381099	0.995016	-0.345177
N	-1.300851	-1.819559	-0.678593
N	-0.254321	-2.165639	-1.432158
N	-0.430395	-3.533487	0.337635
C	-1.631123	0.552189	-0.047237
C	-2.346337	1.843728	-0.457470
C	-2.068205	-0.621279	-0.935732
C	-0.129154	0.690110	-0.077098
C	-3.849020	1.821867	-0.198748
C	0.695654	0.316339	0.980833
C	0.504890	1.161275	-1.225427
C	-4.507419	3.148006	-0.546928
C	2.079156	0.406003	0.914181
C	1.880062	1.265766	-1.326359
C	-1.382816	-2.633230	0.373424
C	2.658126	0.881823	-0.246884
C	0.228530	-3.194282	-0.785323
H	-1.942536	0.321777	0.973612
H	-1.905449	2.672671	0.102466
H	-2.164011	2.056885	-1.515201
H	-1.949108	-0.378955	-1.990754
H	-3.118996	-0.851623	-0.769414
H	-4.325973	1.026761	-0.776778
H	-4.028891	1.586400	0.854068
H	-0.092677	1.453211	-2.079596
H	-4.072153	3.970312	0.023704
H	-5.576495	3.128176	-0.333267
H	-4.388511	3.382890	-1.606175
H	2.689080	0.108374	1.755697
H	2.334421	1.636936	-2.234118
H	-2.152967	-2.546752	1.123114
H	1.092082	-3.730426	-1.146029

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	1.736387
Cl2	C17	1.729483
N3	C8	1.445969
N3	N4	1.335237
N3	C16	1.332486
N4	C18	1.307535
N5	C18	1.345465
N5	C16	1.311049
C6	C8	1.535412
C6	C7	1.532284
C6	C9	1.508584
C6	H19	1.091879
C7	C10	1.524950
C7	H21	1.094291
C7	H20	1.093187
C8	H22	1.089025
C8	H23	1.088523
C9	C12	1.393796
C9	C11	1.392563
C10	C13	1.520974
C10	H25	1.093718
C10	H24	1.092610
C11	C14	1.388006
C12	C15	1.382825
C12	H26	1.082551
C13	H29	1.091473
C13	H27	1.091451
C13	H28	1.090398
C14	C17	1.381913
C14	H30	1.081083
C15	C17	1.384941
C15	H31	1.080850
C16	H32	1.078261
C18	H33	1.078555

Solvation input


CPCM Dielectric	-0.02540043Eh
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	-1589.15546071	Eh
Nuclear Repulsion	1575.17226867	Eh
Electronic Energy	-3164.32772938	Eh
One Electron Energy	-5307.47885268	Eh
Two Electron Energy	2143.15112330	Eh
Potential Energy	-3174.08208982	Eh
Kinetic Energy	1584.92662911	Eh
Virial Ratio	2.00266816
Dispersion correction	-0.017671929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.87174	31.83290	-2.03884
y	11.93788	-10.39967	1.53820
z	-9.98995	9.41853	-0.57142
μ [Debye]			6.65225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.15546071	Eh
Final Single Point Energy	-1589.17313264
CPCM Dielectric	-0.02540043	Eh
Nuclear Repulsion	1575.17226867	Eh
Dispersion correction	-0.017671929	Eh

Report data

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