triflumizole_E_CONF229_water

Title:	triflumizole_E_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211423
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF229_water
Cl	-5.109562	1.489263	0.513834
F	-1.133303	-3.021749	-0.102110
F	-2.506667	-2.407804	-1.633143
F	-0.475232	-1.712144	-1.676296
O	2.168637	1.746887	-0.300079
N	2.554742	-0.958484	0.596409
N	0.320053	-0.767137	0.981273
N	4.018345	-2.316241	1.538860
C	1.324339	-0.357807	0.330712
C	1.329058	0.709456	-0.730125
C	2.384482	2.712968	-1.313378
C	-0.942440	-0.206835	0.812691
C	3.414848	3.718206	-0.848664
C	-1.889259	-0.792511	-0.035629
C	-1.310056	0.908393	1.560264
C	-3.170619	-0.266468	-0.128766
C	3.758341	-0.755207	-0.053800
C	3.636012	4.790148	-1.905301
C	2.785662	-1.916879	1.547211
C	-1.506800	-1.984008	-0.857950
C	-2.585775	1.435032	1.471170
C	-3.509167	0.841265	0.627206
C	4.634636	-1.598865	0.538373
H	0.307759	1.062782	-0.904336
H	1.677322	0.269932	-1.675144
H	1.441588	3.219924	-1.558671
H	2.731411	2.221348	-2.232401
H	3.085874	4.179730	0.085682
H	4.356092	3.203769	-0.638743
H	-0.588811	1.362333	2.226260
H	-3.904991	-0.708807	-0.786860
H	3.892731	-0.056706	-0.859735
H	3.964797	4.355620	-2.850965
H	2.720779	5.351444	-2.100393
H	4.397757	5.502558	-1.590260
H	2.011192	-2.269749	2.206902
H	-2.851858	2.303273	2.058109
H	5.678354	-1.730441	0.304036

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	C22	1.730323
F2	C20	1.337049
F3	C20	1.334264
F4	C20	1.344520
O5	C11	1.416572
O5	C10	1.402175
N6	C9	1.394740
N6	C17	1.383020
N6	C19	1.369624
N7	C12	1.391491
N7	C9	1.264662
N8	C23	1.376742
N8	C19	1.295788
C9	C10	1.504808
C10	H25	1.098877
C10	H24	1.094642
C11	C13	1.512652
C11	H27	1.098478
C11	H26	1.098281
C12	C14	1.399689
C12	C15	1.392027
C13	C18	1.521333
C13	H29	1.093002
C13	H28	1.092809
C14	C20	1.497382
C14	C16	1.388265
C15	C21	1.383020
C15	H30	1.081576
C16	C22	1.383178
C16	H31	1.080765
C17	C23	1.352893
C17	H32	1.074940
C18	H33	1.091419
C18	H34	1.091222
C18	H35	1.089511
C19	H36	1.076807
C21	C22	1.384734
C21	H37	1.081268
C23	H38	1.077763

Solvation input


CPCM Dielectric	-0.02718324Eh
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	-1579.96871674	Eh
Nuclear Repulsion	2118.58022480	Eh
Electronic Energy	-3698.54894154	Eh
One Electron Energy	-6378.87605381	Eh
Two Electron Energy	2680.32711227	Eh
Potential Energy	-3154.88752371	Eh
Kinetic Energy	1574.91880696	Eh
Virial Ratio	2.00320646
Dispersion correction	-0.017770611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.83262	-37.96830	-0.13568
y	31.02940	-28.48294	2.54646
z	-5.20444	3.80855	-1.39590
μ [Debye]			7.38934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96871674	Eh
Final Single Point Energy	-1579.98648735
CPCM Dielectric	-0.02718324	Eh
Nuclear Repulsion	2118.5802248	Eh
Dispersion correction	-0.017770611	Eh

Report data

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