tetraconazole_CONF141_water

Title:	tetraconazole_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433174
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_CONF141_water
Cl	-1.632221	0.374965	-2.844310
Cl	-1.413123	4.973628	-0.130569
F	3.209918	-0.660927	-0.982102
F	1.837954	0.997840	-0.851988
F	3.687040	-0.487828	1.730353
F	2.296096	1.193188	1.855088
O	1.397742	-0.871110	0.300946
N	-1.316474	-3.131877	1.053426
N	-0.325228	-3.844235	1.596410
N	-1.748185	-5.189519	0.498984
C	-0.955148	-1.042476	-0.202246
C	-1.355090	-1.688060	1.127707
C	0.458704	-1.413594	-0.637364
C	-1.120438	0.456306	-0.173903
C	-1.400047	1.186169	-1.328403
C	-0.924561	1.187540	0.994249
C	2.342534	-0.039353	-0.138709
C	-1.495623	2.568072	-1.332407
C	-1.012335	2.568834	1.026746
C	-2.145222	-3.943634	0.398516
C	-1.297979	3.248065	-0.143462
C	3.140807	0.532896	1.032006
C	-0.632855	-5.064546	1.239490
H	-1.619058	-1.455431	-0.967092
H	-0.699362	-1.407160	1.947571
H	-2.366254	-1.381542	1.393759
H	0.593844	-2.495717	-0.654148
H	0.639912	-1.056039	-1.651632
H	-0.700873	0.680512	1.921886
H	-1.718233	3.100723	-2.246358
H	-0.855098	3.099608	1.954848
H	-3.023614	-3.592951	-0.120114
H	3.928424	1.209081	0.696426
H	-0.023698	-5.904987	1.532014

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	1.734915
Cl2	C21	1.729448
F3	C17	1.360155
F4	C17	1.356148
F5	C22	1.352012
F6	C22	1.351661
O7	C13	1.434053
O7	C17	1.333322
N8	C12	1.446242
N8	C20	1.332171
N8	N9	1.335984
N9	C23	1.308123
N10	C20	1.311473
N10	C23	1.344592
C11	H24	1.093754
C11	C12	1.531505
C11	C14	1.508135
C11	C13	1.525134
C12	H26	1.089582
C12	H25	1.086766
C13	H28	1.090606
C13	H27	1.090658
C14	C15	1.394185
C14	C16	1.391995
C15	C18	1.385210
C16	C19	1.384461
C16	H29	1.080567
C17	C22	1.528163
C18	C21	1.383851
C18	H30	1.081008
C19	H31	1.080656
C19	C21	1.382872
C20	H32	1.078670
C22	H33	1.090954
C23	H34	1.078417

Solvation input


CPCM Dielectric	-0.03224914Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43068606	Eh
Nuclear Repulsion	2390.80729204	Eh
Electronic Energy	-4452.23797810	Eh
One Electron Energy	-7593.44348455	Eh
Two Electron Energy	3141.20550646	Eh
Potential Energy	-4117.30724209	Eh
Kinetic Energy	2055.87655603	Eh
Virial Ratio	2.00270159
Dispersion correction	-0.019559734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.54734	10.86137	-0.68597
y	-16.84304	17.86583	1.02278
z	5.93262	-6.08816	-0.15554
μ [Debye]			3.15513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43068606	Eh
Final Single Point Energy	-2061.45024579
CPCM Dielectric	-0.03224914	Eh
Nuclear Repulsion	2390.80729204	Eh
Dispersion correction	-0.019559734	Eh

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