triflumizole_E_CONF319_water

Title:	triflumizole_E_CONF319_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211394
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_CONF319_water
Cl	-5.288467	1.265958	-0.487733
F	-0.905154	-2.776694	0.468093
F	-0.165600	-1.137057	1.647372
F	-2.121877	-1.939807	2.025695
O	2.209384	1.221786	0.857354
N	2.487717	-0.719737	-1.118576
N	0.220650	-0.709329	-1.195576
N	4.640611	-1.013496	-1.501483
C	1.270260	-0.084607	-0.869277
C	1.347227	1.281015	-0.243466
C	2.435114	2.494220	1.435696
C	-1.050118	-0.186836	-0.980563
C	3.491468	2.377261	2.512539
C	-1.842632	-0.651546	0.074944
C	-1.590456	0.738891	-1.868447
C	-3.145210	-0.199038	0.227860
C	2.654291	-2.058652	-1.412105
C	3.726599	3.716573	3.193986
C	3.728506	-0.147662	-1.185630
C	-1.263346	-1.627679	1.051905
C	-2.888499	1.193289	-1.720003
C	-3.659281	0.716464	-0.673463
C	3.980477	-2.214671	-1.632310
H	0.341113	1.604536	0.045460
H	1.697461	1.995616	-1.003716
H	1.500890	2.887728	1.858436
H	2.762735	3.206222	0.665603
H	3.181556	1.635441	3.252672
H	4.423019	2.017245	2.069244
H	-0.989896	1.098190	-2.693288
H	-3.762076	-0.549505	1.042872
H	1.833740	-2.753844	-1.416717
H	4.508404	3.640413	3.949324
H	4.035423	4.480424	2.478280
H	2.823849	4.075187	3.690597
H	3.903194	0.902670	-1.026329
H	-3.289476	1.912797	-2.420406
H	4.503067	-3.124878	-1.877281

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	1.729360
F2	C20	1.337675
F3	C20	1.341766
F4	C20	1.335203
O5	C11	1.415811
O5	C10	1.399510
N6	C9	1.395615
N6	C17	1.380797
N6	C19	1.367963
N7	C12	1.390712
N7	C9	1.264290
N8	C23	1.376849
N8	C19	1.296675
C9	C10	1.504156
C10	H25	1.100590
C10	H24	1.095632
C11	C13	1.512995
C11	H27	1.098784
C11	H26	1.098332
C12	C14	1.399332
C12	C15	1.391860
C13	C18	1.520991
C13	H28	1.092767
C13	H29	1.092662
C14	C20	1.497618
C14	C16	1.387392
C15	C21	1.383267
C15	H30	1.081726
C16	C22	1.383762
C16	H31	1.080553
C17	C23	1.353367
C17	H32	1.075461
C18	H34	1.091364
C18	H35	1.090956
C18	H33	1.089750
C19	H36	1.076610
C21	C22	1.384454
C21	H37	1.081221
C23	H38	1.077770

Solvation input


CPCM Dielectric	-0.02940519Eh
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	-1579.96890900	Eh
Nuclear Repulsion	2127.82708194	Eh
Electronic Energy	-3707.79599094	Eh
One Electron Energy	-6397.70568748	Eh
Two Electron Energy	2689.90969655	Eh
Potential Energy	-3154.89403481	Eh
Kinetic Energy	1574.92512582	Eh
Virial Ratio	2.00320255
Dispersion correction	-0.017791683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.78143	-36.59554	-0.81411
y	25.14741	-22.75362	2.39379
z	4.73985	-5.09832	-0.35847
μ [Debye]			6.49105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.968909	Eh
Final Single Point Energy	-1579.98670068
CPCM Dielectric	-0.02940519	Eh
Nuclear Repulsion	2127.82708194	Eh
Dispersion correction	-0.017791683	Eh

Report data

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