tetraconazole_CONF881_gas

Title:	tetraconazole_CONF881_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433293
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF881_gas
Cl	-1.692890	0.921807	-3.170852
Cl	-5.012961	2.751875	0.591633
F	4.754622	-0.049265	-0.605070
F	3.844834	0.823292	1.164918
F	4.690446	-1.734838	1.524929
F	3.448101	-2.396576	-0.151251
O	2.614091	0.218817	-0.601273
N	-0.473258	-1.841756	0.231403
N	0.244142	-1.966702	1.353329
N	-1.872006	-2.602279	1.713593
C	0.266654	0.246039	-0.898373
C	0.090038	-1.280109	-0.970475
C	1.413190	0.673518	0.011943
C	-1.037662	0.905106	-0.531743
C	-1.992220	1.234673	-1.493424
C	-1.377532	1.154628	0.796249
C	3.674412	-0.090260	0.178894
C	-3.211394	1.804105	-1.162259
C	-2.588047	1.718691	1.158078
C	-1.736312	-2.217624	0.469790
C	-3.499913	2.045621	0.169503
C	3.563794	-1.475208	0.832112
C	-0.634537	-2.428652	2.212825
H	0.545064	0.561300	-1.907334
H	-0.586168	-1.522531	-1.790084
H	1.040302	-1.769952	-1.177858
H	1.432549	1.763652	0.089363
H	1.295910	0.266263	1.018132
H	-0.684982	0.893803	1.585679
H	-3.924797	2.053904	-1.934530
H	-2.820014	1.894744	2.198619
H	-2.508152	-2.196179	-0.284259
H	2.698492	-1.559062	1.492795
H	-0.368651	-2.654667	3.233551

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	C15	1.732411
Cl2	C21	1.722296
F3	C17	1.335340
F4	C17	1.354941
F5	C22	1.347868
F6	C22	1.352519
O7	C13	1.423007
O7	C17	1.352209
N8	C20	1.339183
N8	C12	1.441270
N8	N9	1.337532
N9	C23	1.313091
N10	C20	1.308976
N10	C23	1.345626
C11	C13	1.525109
C11	H24	1.093117
C11	C12	1.538025
C11	C14	1.506661
C12	H26	1.089016
C12	H25	1.089854
C13	H27	1.093051
C13	H28	1.091800
C14	C15	1.394498
C14	C16	1.393318
C15	C18	1.385752
C16	C19	1.383631
C16	H29	1.082060
C17	C22	1.535256
C18	H30	1.080623
C18	C21	1.383894
C19	H31	1.080523
C19	C21	1.384075
C20	H32	1.079253
C22	H33	1.091916
C23	H34	1.078731

Total SCF energy

	Value	Units
Total Energy	-2061.41559333	Eh
Nuclear Repulsion	2358.04935440	Eh
Electronic Energy	-4419.46494773	Eh
One Electron Energy	-7527.39678674	Eh
Two Electron Energy	3107.93183901	Eh
Potential Energy	-4117.26358164	Eh
Kinetic Energy	2055.84798830	Eh
Virial Ratio	2.00270818
Dispersion correction	-0.020445718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.16174	9.10492	-1.05682
y	-4.03800	4.50760	0.46960
z	4.11469	-4.38311	-0.26842
μ [Debye]			3.01761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41559333	Eh
Final Single Point Energy	-2061.43603905
Nuclear Repulsion	2358.0493544	Eh
Dispersion correction	-0.020445718	Eh

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