triflumizole_E_CONF235_water

Title:	triflumizole_E_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211420
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_CONF235_water
Cl	-4.613099	1.955718	0.339749
F	-1.118821	-2.996325	0.228833
F	-2.518141	-2.458674	-1.306454
F	-0.439589	-1.966242	-1.532689
O	2.479756	1.479315	-0.538546
N	2.754433	-1.224449	0.474299
N	0.573386	-0.787509	0.956333
N	4.155293	-2.611751	1.465963
C	1.567967	-0.541447	0.213782
C	1.609468	0.443784	-0.924889
C	2.273557	2.692297	-1.248350
C	-0.640102	-0.130114	0.771316
C	1.188628	3.554907	-0.626520
C	-1.673530	-0.715836	0.031773
C	-0.863398	1.102061	1.378427
C	-2.895972	-0.072025	-0.100304
C	3.949024	-1.140399	-0.216635
C	1.037324	4.873078	-1.370816
C	2.951161	-2.133044	1.479577
C	-1.442944	-2.034078	-0.640114
C	-2.079390	1.748204	1.248467
C	-3.088547	1.154813	0.509164
C	4.787517	-1.999106	0.408024
H	0.596763	0.806840	-1.117132
H	1.949035	-0.051458	-1.843185
H	2.046078	2.488322	-2.301824
H	3.227331	3.223743	-1.225490
H	0.232056	3.025044	-0.629223
H	1.440980	3.745048	0.419761
H	-0.072545	1.559551	1.957365
H	-3.695756	-0.513742	-0.677305
H	4.100781	-0.499223	-1.066196
H	1.970659	5.438657	-1.375007
H	0.741790	4.714769	-2.409223
H	0.276726	5.499569	-0.905332
H	2.175012	-2.394070	2.178712
H	-2.230279	2.710190	1.718270
H	5.813983	-2.212159	0.158250

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	1.730436
F2	C20	1.336430
F3	C20	1.334294
F4	C20	1.344624
O5	C11	1.420445
O5	C10	1.406765
N6	C9	1.393579
N6	C17	1.382571
N6	C19	1.369245
N7	C12	1.392463
N7	C9	1.265354
N8	C23	1.376327
N8	C19	1.295870
C9	C10	1.506311
C10	H25	1.097195
C10	H24	1.092858
C11	C13	1.519157
C11	H26	1.096886
C11	H27	1.092082
C12	C14	1.399274
C12	C15	1.391654
C13	C18	1.521330
C13	H28	1.093523
C13	H29	1.092950
C14	C20	1.497453
C14	C16	1.387913
C15	C21	1.383122
C15	H30	1.081626
C16	C22	1.383354
C16	H31	1.080601
C17	C23	1.353014
C17	H32	1.075124
C18	H33	1.091335
C18	H34	1.091188
C18	H35	1.089805
C19	H36	1.076723
C21	C22	1.384586
C21	H37	1.081157
C23	H38	1.077688

Solvation input


CPCM Dielectric	-0.02717797Eh
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	-1579.96621065	Eh
Nuclear Repulsion	2156.75611188	Eh
Electronic Energy	-3736.72232253	Eh
One Electron Energy	-6455.12121200	Eh
Two Electron Energy	2718.39888947	Eh
Potential Energy	-3154.89193779	Eh
Kinetic Energy	1574.92572714	Eh
Virial Ratio	2.00320046
Dispersion correction	-0.019393095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.40008	-27.75180	-0.35172
y	30.18044	-27.54464	2.63580
z	-4.65508	3.18839	-1.46669
μ [Debye]			7.71902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96621065	Eh
Final Single Point Energy	-1579.98560375
CPCM Dielectric	-0.02717797	Eh
Nuclear Repulsion	2156.75611188	Eh
Dispersion correction	-0.019393095	Eh

Report data

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