triflumizole_E_CONF2_gas

Title:	triflumizole_E_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432977
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_CONF2_gas
Cl	-4.910281	1.824657	0.052940
F	-2.623573	-2.712088	0.881382
F	-1.112949	-2.821883	-0.641927
F	-0.590995	-2.194713	1.349684
O	2.373838	1.248205	1.714106
N	2.672046	-0.858460	-0.326623
N	0.487102	-0.416669	-0.736349
N	4.776717	-1.529624	-0.292036
C	1.452508	-0.323275	0.072867
C	1.397284	0.287291	1.462458
C	2.168684	2.514132	1.120733
C	-0.771525	0.109902	-0.488869
C	2.727823	2.647693	-0.288476
C	-1.807674	-0.678258	0.026968
C	-1.053219	1.426458	-0.848428
C	-3.077869	-0.144415	0.192203
C	2.923808	-1.434839	-1.557082
C	2.598611	4.079814	-0.789637
C	3.844659	-0.951596	0.389193
C	-1.536834	-2.106304	0.398400
C	-2.317811	1.959566	-0.682236
C	-3.328011	1.170698	-0.158116
C	4.216601	-1.833963	-1.508077
H	1.540827	-0.515639	2.191067
H	0.388866	0.684591	1.623644
H	2.670873	3.232424	1.773556
H	1.099762	2.772362	1.129157
H	3.776695	2.342762	-0.289401
H	2.212195	1.977836	-0.981278
H	-0.265396	2.032020	-1.277435
H	-3.879553	-0.746299	0.595127
H	2.163968	-1.506446	-2.313622
H	1.557001	4.406354	-0.814237
H	3.144350	4.776953	-0.152120
H	2.996136	4.179737	-1.798514
H	3.953762	-0.567287	1.389151
H	-2.516576	2.984319	-0.964182
H	4.783514	-2.329494	-2.279516

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	1.725046
F2	C20	1.334634
F3	C20	1.331920
F4	C20	1.344384
O5	C11	1.413064
O5	C10	1.392961
N6	C19	1.376985
N6	C17	1.381892
N6	C9	1.390427
N7	C12	1.386602
N7	C9	1.263155
N8	C19	1.291093
N8	C23	1.372992
C9	C10	1.518817
C10	H24	1.093697
C10	H25	1.095781
C11	C13	1.521954
C11	H26	1.092847
C11	H27	1.099704
C12	C15	1.393540
C12	C14	1.400317
C13	H29	1.092957
C13	C18	1.522770
C13	H28	1.092299
C14	C16	1.387691
C14	C20	1.500210
C15	H30	1.082320
C15	C21	1.382395
C16	H31	1.080421
C16	C22	1.383769
C17	C23	1.353889
C17	H32	1.074634
C18	H35	1.088964
C18	H33	1.091872
C18	H34	1.090991
C19	H36	1.076807
C21	C22	1.384745
C21	H37	1.081258
C23	H38	1.077989

Total SCF energy

	Value	Units
Total Energy	-1579.95534924	Eh
Nuclear Repulsion	2172.57626198	Eh
Electronic Energy	-3752.53161122	Eh
One Electron Energy	-6486.57053577	Eh
Two Electron Energy	2734.03892456	Eh
Potential Energy	-3154.90238802	Eh
Kinetic Energy	1574.94703878	Eh
Virial Ratio	2.00317999
Dispersion correction	-0.020820894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.67212	-33.16516	-0.49304
y	26.87973	-25.40037	1.47937
z	-3.74484	3.68758	-0.05726
μ [Debye]			3.96626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95534924	Eh
Final Single Point Energy	-1579.97617013
Nuclear Repulsion	2172.57626198	Eh
Dispersion correction	-0.020820894	Eh

Report data

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