tetraconazole_CONF116_gas

Title:	tetraconazole_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206344
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF116_gas
Cl	-1.629216	0.797931	-3.076856
Cl	-3.011421	3.484124	1.329476
F	2.839159	-0.357168	1.546801
F	4.073416	-1.264873	0.026151
F	5.026303	1.124413	0.846996
F	3.137066	2.100459	0.345099
O	2.166338	-0.281941	-0.581437
N	-1.511825	-2.642734	-0.156963
N	-0.808732	-3.327529	0.750608
N	-2.850217	-2.850638	1.542347
C	0.030934	-1.034848	-1.260376
C	-0.920525	-2.233490	-1.403112
C	1.322482	-1.433435	-0.562665
C	-0.688869	0.122988	-0.614566
C	-1.484683	0.991742	-1.358314
C	-0.652765	0.332487	0.761254
C	3.212023	-0.242904	0.252719
C	-2.198668	2.027657	-0.777460
C	-1.358736	1.353386	1.371401
C	-2.724613	-2.357214	0.337511
C	-2.127336	2.201609	0.593075
C	3.954204	1.077470	0.034067
C	-1.651465	-3.430343	1.750926
H	0.301653	-0.752233	-2.281469
H	-1.729006	-1.968518	-2.084085
H	-0.399685	-3.089802	-1.834071
H	1.150468	-1.793905	0.451614
H	1.792288	-2.249472	-1.119071
H	-0.061801	-0.318685	1.390509
H	-2.799944	2.686524	-1.387301
H	-1.308392	1.486708	2.442431
H	-3.468746	-1.799121	-0.210018
H	4.282026	1.178645	-1.003712
H	-1.393839	-3.950206	2.660251

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	1.735465
Cl2	C21	1.723002
F3	C17	1.351567
F4	C17	1.355637
F5	C22	1.346274
F6	C22	1.345720
O7	C13	1.427720
O7	C17	1.338207
N8	C12	1.438751
N8	C20	1.340478
N8	N9	1.336776
N9	C23	1.312024
N10	C23	1.347802
N10	C20	1.308004
C11	C12	1.537007
C11	C13	1.521108
C11	C14	1.508566
C11	H24	1.093522
C12	H26	1.090995
C12	H25	1.089760
C13	H28	1.093719
C13	H27	1.090087
C14	C15	1.393275
C14	C16	1.392147
C15	C18	1.385744
C16	C19	1.383080
C16	H29	1.081307
C17	C22	1.530369
C18	C21	1.383370
C18	H30	1.080530
C19	C21	1.384204
C19	H31	1.080470
C20	H32	1.079347
C22	H33	1.093018
C23	H34	1.078657

Total SCF energy

	Value	Units
Total Energy	-2061.41700865	Eh
Nuclear Repulsion	2370.54145574	Eh
Electronic Energy	-4431.95846439	Eh
One Electron Energy	-7552.91321613	Eh
Two Electron Energy	3120.95475174	Eh
Potential Energy	-4117.27657019	Eh
Kinetic Energy	2055.85956154	Eh
Virial Ratio	2.00270322
Dispersion correction	-0.019561657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.32667	11.23105	-0.09562
y	-17.32969	17.02217	-0.30751
z	-2.97973	1.55967	-1.42007
μ [Debye]			3.70117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41700865	Eh
Final Single Point Energy	-2061.43657031
Nuclear Repulsion	2370.54145574	Eh
Dispersion correction	-0.019561657	Eh

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