penconazole_CONF21_gas

Title:	penconazole_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465712
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_CONF21_gas
Cl	0.122208	0.024725	3.053492
Cl	4.361016	-0.295559	-0.177948
N	-1.902610	-1.484364	-0.510376
N	-2.682294	-1.485193	-1.601311
N	-0.913054	-2.713202	-1.920975
C	-1.538055	0.730525	0.561208
C	-2.200482	1.647133	-0.467808
C	-2.215710	-0.649575	0.645601
C	-0.048748	0.540172	0.390630
C	-1.702872	3.087172	-0.395620
C	0.774473	0.177349	1.459100
C	0.559715	0.638535	-0.860379
C	-2.414365	3.991791	-1.390237
C	2.127259	-0.080823	1.296485
C	1.908280	0.390039	-1.051889
C	-0.823163	-2.210443	-0.691008
C	2.689509	0.024895	0.034050
C	-2.073331	-2.241002	-2.454655
H	-1.717975	1.175420	1.544617
H	-2.087910	1.263383	-1.486669
H	-3.277919	1.637556	-0.278205
H	-3.300010	-0.562772	0.680678
H	-1.887685	-1.189384	1.533078
H	-1.854873	3.464977	0.619245
H	-0.624954	3.127810	-0.569631
H	-0.029067	0.943735	-1.716051
H	-3.489880	4.015859	-1.211732
H	-2.257970	3.658571	-2.417308
H	-2.048357	5.014813	-1.320180
H	2.736727	-0.349133	2.148212
H	2.351190	0.496953	-2.032286
H	-0.028135	-2.376631	0.018533
H	-2.428570	-2.474435	-3.444867
H	-0.242487	-3.328030	-2.361300

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	1.729402
Cl2	C17	1.715100
N3	C8	1.459859
N3	N4	1.340913
N3	C16	1.313402
N4	C18	1.292393
N5	H34	1.010722
N5	C16	1.331790
N5	C18	1.361628
C6	C9	1.511081
C6	C8	1.539810
C6	H19	1.094256
C6	C7	1.529004
C7	H20	1.094538
C7	H21	1.094035
C7	C10	1.525300
C8	H23	1.089316
C8	H22	1.088334
C9	C12	1.394606
C9	C11	1.396768
C10	H24	1.093523
C10	C13	1.521125
C10	H25	1.092629
C11	C14	1.386768
C12	C15	1.384577
C12	H26	1.082583
C13	H28	1.091041
C13	H27	1.090493
C13	H29	1.088781
C14	C17	1.386017
C14	H30	1.081148
C15	C17	1.386691
C15	H31	1.081100
C16	H32	1.078488
C18	H33	1.077592

Total SCF energy

	Value	Units
Total Energy	-1589.51655797	Eh
Nuclear Repulsion	1598.31173394	Eh
Electronic Energy	-3187.82829191	Eh
One Electron Energy	-5333.62138137	Eh
Two Electron Energy	2145.79308946	Eh
Potential Energy	-3174.75865480	Eh
Kinetic Energy	1585.24209683	Eh
Virial Ratio	2.00269641

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-25.07577	23.30685	-1.76891
y	14.03770	-16.96816	-2.93046
z	-13.53745	11.43631	-2.10114
μ [Debye]			10.20888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.51655797	Eh
Dispersion correction	-0.01870483	Eh
Final Single Point Energy	-1589.53526281	Eh
Nuclear Repulsion	1598.31173394	Eh

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