triflumizole_E_CONF374_gas

Title:	triflumizole_E_CONF374_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432948
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_CONF374_gas
Cl	-5.223957	1.306635	-0.351579
F	-1.886095	-1.457401	2.426166
F	-0.741593	-2.545210	0.969171
F	0.028643	-0.712333	1.793032
O	2.262916	1.217852	0.603094
N	2.462519	-0.909696	-1.256731
N	0.196255	-0.868398	-1.163367
N	3.771884	-2.580124	-1.868564
C	1.275670	-0.243229	-0.972399
C	1.399464	1.181663	-0.488167
C	2.379810	2.499155	1.176217
C	-1.055225	-0.316823	-0.932636
C	3.356591	2.442250	2.331733
C	-1.745093	-0.539261	0.265316
C	-1.690128	0.400111	-1.944419
C	-3.026296	-0.035747	0.437549
C	3.745660	-0.398960	-1.339123
C	3.513064	3.802434	2.996609
C	2.557548	-2.239410	-1.592956
C	-1.086291	-1.319991	1.365061
C	-2.966852	0.902244	-1.773259
C	-3.630811	0.684165	-0.578111
C	4.522563	-1.441222	-1.718691
H	0.399959	1.554020	-0.232300
H	1.762669	1.808153	-1.320331
H	1.398716	2.851553	1.528024
H	2.726010	3.227277	0.425757
H	3.008475	1.705853	3.059134
H	4.324776	2.089637	1.968379
H	-1.174511	0.547929	-2.884060
H	-3.562242	-0.199415	1.361283
H	3.990518	0.621107	-1.109918
H	3.882440	4.552923	2.295876
H	2.565545	4.164645	3.398322
H	4.219691	3.754055	3.823920
H	1.691182	-2.879809	-1.603993
H	-3.443128	1.458032	-2.569110
H	5.586929	-1.440250	-1.889745

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	1.725369
F2	C20	1.335856
F3	C20	1.332932
F4	C20	1.339957
O5	C11	1.408500
O5	C10	1.392016
N6	C17	1.383507
N6	C19	1.374852
N6	C9	1.390552
N7	C9	1.261920
N7	C12	1.386966
N8	C23	1.372253
N8	C19	1.290991
C9	C10	1.510008
C10	H24	1.096872
C10	H25	1.103134
C11	C13	1.514119
C11	H27	1.101456
C11	H26	1.100226
C12	C14	1.400173
C12	C15	1.393126
C13	C18	1.522053
C13	H29	1.092586
C13	H28	1.092052
C14	C16	1.387325
C14	C20	1.500999
C15	H30	1.081959
C15	C21	1.382555
C16	C22	1.383935
C16	H31	1.080421
C17	H32	1.073791
C17	C23	1.354238
C18	H35	1.089085
C18	H34	1.091037
C18	H33	1.091192
C19	H36	1.077415
C21	C22	1.384478
C21	H37	1.081258
C23	H38	1.078024

Total SCF energy

	Value	Units
Total Energy	-1579.95525027	Eh
Nuclear Repulsion	2135.54618737	Eh
Electronic Energy	-3715.50143764	Eh
One Electron Energy	-6412.94618572	Eh
Two Electron Energy	2697.44474808	Eh
Potential Energy	-3154.90322131	Eh
Kinetic Energy	1574.94797104	Eh
Virial Ratio	2.00317933
Dispersion correction	-0.017846488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.88519	-34.91144	-0.02625
y	24.84293	-22.60460	2.23833
z	1.26228	-1.40546	-0.14318
μ [Debye]			5.70140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95525027	Eh
Final Single Point Energy	-1579.97309675
Nuclear Repulsion	2135.54618737	Eh
Dispersion correction	-0.017846488	Eh

Report data

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