penconazole_CONF20_gas

Title:	penconazole_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435326
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF20_gas
Cl	0.340096	0.861509	2.947791
Cl	4.490408	1.003357	-0.413600
N	-1.461889	-1.870706	-0.230085
N	-0.251263	-2.429145	-0.299565
N	-1.507189	-3.077449	-2.039836
C	-1.462083	0.521250	0.473918
C	-2.305113	1.077076	-0.676660
C	-1.797466	-0.940383	0.818890
C	0.023939	0.672720	0.253061
C	-3.791873	1.194295	-0.357344
C	0.917419	0.815672	1.312562
C	0.577795	0.627744	-1.022727
C	-4.570195	1.855916	-1.485397
C	2.285739	0.921371	1.123898
C	1.939299	0.726001	-1.246118
C	-2.198457	-2.268356	-1.278995
C	2.788246	0.875096	-0.163886
C	-0.322408	-3.142821	-1.396508
H	-1.730041	1.093949	1.367089
H	-1.922808	2.070881	-0.927896
H	-2.181869	0.474882	-1.582217
H	-2.861595	-1.041504	1.034633
H	-1.257454	-1.250109	1.711829
H	-4.223884	0.208706	-0.160289
H	-3.922651	1.768341	0.564667
H	-0.070546	0.503320	-1.879238
H	-4.201340	2.863154	-1.682264
H	-5.630210	1.934477	-1.245794
H	-4.483876	1.288811	-2.413239
H	2.947194	1.035242	1.970619
H	2.333943	0.681532	-2.251135
H	-3.220894	-1.958626	-1.435748
H	0.508617	-3.736800	-1.742908

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	1.734756
Cl2	C17	1.725156
N3	N4	1.335027
N3	C8	1.441687
N3	C16	1.341965
N4	C18	1.310603
N5	C16	1.308190
N5	C18	1.349759
C6	C9	1.509961
C6	H19	1.094322
C6	C7	1.530840
C6	C8	1.538785
C7	H21	1.094468
C7	C10	1.525175
C7	H20	1.094041
C8	H22	1.090477
C8	H23	1.088523
C9	C12	1.391551
C9	C11	1.393300
C10	H25	1.093954
C10	C13	1.521851
C10	H24	1.094006
C11	C14	1.385304
C12	H26	1.081406
C12	C15	1.383203
C13	H28	1.089593
C13	H29	1.090848
C13	H27	1.090568
C14	H30	1.080475
C14	C17	1.383128
C15	H31	1.080639
C15	C17	1.383534
C16	H32	1.079760
C18	H33	1.078613

Total SCF energy

	Value	Units
Total Energy	-1589.14106308	Eh
Nuclear Repulsion	1559.67089940	Eh
Electronic Energy	-3148.81196249	Eh
One Electron Energy	-5276.17135834	Eh
Two Electron Energy	2127.35939586	Eh
Potential Energy	-3174.02471774	Eh
Kinetic Energy	1584.88365465	Eh
Virial Ratio	2.00268626
Dispersion correction	-0.017520711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.60612	33.43772	-1.16839
y	2.86410	-2.04976	0.81434
z	-11.60465	11.82146	0.21681
μ [Debye]			3.66169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14106308	Eh
Final Single Point Energy	-1589.15858379
Nuclear Repulsion	1559.6708994	Eh
Dispersion correction	-0.017520711	Eh

Report data

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