triflumizole_E_CONF322_gas

Title:	triflumizole_E_CONF322_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432956
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF322_gas
Cl	-5.189470	1.284219	0.636387
F	0.075328	-0.183610	-1.910503
F	-0.736637	-2.151160	-1.590081
F	-1.841921	-0.705120	-2.731224
O	2.306229	1.393797	-0.235632
N	2.476823	-1.146441	1.000026
N	0.213325	-1.063283	0.898481
N	4.604089	-1.645762	1.325002
C	1.297791	-0.418230	0.894579
C	1.436157	1.083122	0.805427
C	2.476896	2.778918	-0.425745
C	-1.031858	-0.458571	0.812144
C	3.453364	3.007719	-1.559960
C	-1.716706	-0.372164	-0.406069
C	-1.665906	-0.006162	1.967024
C	-2.994437	0.166021	-0.453121
C	2.565941	-2.525120	0.982954
C	3.673364	4.491612	-1.816206
C	3.754333	-0.681394	1.210282
C	-1.055009	-0.858639	-1.662551
C	-2.938893	0.531755	1.920692
C	-3.599696	0.616714	0.707088
C	3.876902	-2.801608	1.178059
H	1.800071	1.466674	1.773379
H	0.441379	1.518846	0.652413
H	2.851773	3.250554	0.496117
H	1.512397	3.255979	-0.654671
H	4.403110	2.523811	-1.320547
H	3.073661	2.522705	-2.461828
H	-1.153239	-0.095875	2.915628
H	-3.526348	0.238737	-1.390662
H	1.701241	-3.144718	0.829945
H	2.745164	4.992932	-2.094647
H	4.070382	4.997741	-0.934750
H	4.383238	4.646738	-2.627391
H	3.994657	0.366802	1.261756
H	-3.414830	0.880318	2.826809
H	4.347904	-3.770237	1.220795

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	1.725672
F2	C20	1.339704
F3	C20	1.333125
F4	C20	1.335987
O5	C11	1.408485
O5	C10	1.391887
N6	C19	1.375685
N6	C17	1.381662
N6	C9	1.389794
N7	C9	1.261814
N7	C12	1.386943
N8	C19	1.290446
N8	C23	1.373453
C9	C10	1.510348
C10	H25	1.096746
C10	H24	1.102940
C11	H26	1.101273
C11	C13	1.514029
C11	H27	1.100115
C12	C15	1.392996
C12	C14	1.400188
C13	H29	1.092144
C13	H28	1.092476
C13	C18	1.521841
C14	C20	1.501082
C14	C16	1.387247
C15	C21	1.382750
C15	H30	1.082001
C16	H31	1.080370
C16	C22	1.384033
C17	H32	1.074718
C17	C23	1.353931
C18	H35	1.089039
C18	H33	1.091057
C18	H34	1.091217
C19	H36	1.076624
C21	H37	1.081231
C21	C22	1.384454
C23	H38	1.077920

Total SCF energy

	Value	Units
Total Energy	-1579.95611360	Eh
Nuclear Repulsion	2134.80691939	Eh
Electronic Energy	-3714.76303299	Eh
One Electron Energy	-6411.49000558	Eh
Two Electron Energy	2696.72697260	Eh
Potential Energy	-3154.90744600	Eh
Kinetic Energy	1574.95133240	Eh
Virial Ratio	2.00317774
Dispersion correction	-0.017816725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.17133	-34.62491	-0.45358
y	22.28182	-20.87301	1.40880
z	5.51295	-4.86885	0.64410
μ [Debye]			4.10273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9561136	Eh
Final Single Point Energy	-1579.97393032
Nuclear Repulsion	2134.80691939	Eh
Dispersion correction	-0.017816725	Eh

Report data

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