tolfenpyrad_CONF376_gas

Title:	tolfenpyrad_CONF376_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/221466
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
tolfenpyrad_CONF376_gas
Cl	2.969016	-1.694362	1.283397
O	-4.150057	0.088866	1.633113
O	1.929326	2.343486	-0.765028
N	3.964281	0.562448	-1.675452
N	2.044847	1.398219	1.284188
N	4.684561	-0.505407	-1.969834
C	3.252574	0.410802	-0.533750
C	4.458862	-1.399410	-1.025812
C	3.563675	-0.863713	-0.093322
C	1.062084	2.270885	1.896322
C	5.119116	-2.734752	-1.011994
C	-0.337408	1.720421	1.817744
C	2.342452	1.466573	-0.028370
C	4.024027	1.698816	-2.570818
C	-0.850587	0.928662	2.838545
C	-1.135518	1.956792	0.703574
C	6.261873	-2.814564	-0.001763
C	-2.898241	0.620865	1.631539
C	-2.116422	0.375421	2.752336
C	-2.408658	1.419679	0.604255
C	-4.780599	-0.188378	0.452631
C	-6.190808	-0.800467	-1.884184
C	-4.184156	-0.963270	-0.533396
C	-6.071571	0.281868	0.279096
C	-4.889606	-1.256103	-1.688513
C	-6.766118	-0.030216	-0.879651
C	-6.956457	-1.159139	-3.124472
H	1.122790	3.244005	1.411862
H	1.353999	2.415724	2.937842
H	4.376460	-3.503568	-0.786051
H	5.493471	-2.943548	-2.014816
H	2.348737	0.600061	1.815646
H	4.815770	1.487258	-3.282293
H	4.254578	2.612276	-2.029694
H	3.082448	1.835371	-3.095520
H	-0.253405	0.735269	3.722563
H	-0.756358	2.571443	-0.102803
H	7.030018	-2.074350	-0.223752
H	5.908453	-2.636465	1.013653
H	6.728698	-3.799309	-0.021983
H	-2.507887	-0.240427	3.551299
H	-3.013410	1.629402	-0.268198
H	-6.528523	0.886776	1.051270
H	-4.414556	-1.859189	-2.453057
H	-7.775404	0.343560	-1.003970
H	-7.458816	-2.122106	-3.012724
H	-6.302863	-1.234734	-3.993185
H	-7.722997	-0.418779	-3.351367
H	-3.175842	-1.335382	-0.402627

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	C9	1.714337
O2	C21	1.366743
O2	C18	1.360172
O3	C13	1.217503
N4	C14	1.447958
N4	C7	1.353886
N4	N6	1.321279
N5	C10	1.449854
N5	C13	1.347609
N5	H32	1.005909
N6	C8	1.319606
C7	C13	1.482695
C7	C9	1.383889
C8	C11	1.489720
C8	C9	1.399239
C10	C12	1.505909
C10	H29	1.091310
C10	H28	1.088737
C11	C17	1.527361
C11	H30	1.092550
C11	H31	1.090591
C12	C16	1.390764
C12	C15	1.390061
C14	H35	1.086522
C14	H34	1.086452
C14	H33	1.085270
C15	C19	1.384141
C15	H36	1.084212
C16	C20	1.385366
C16	H37	1.082498
C17	H40	1.089980
C17	H39	1.089814
C17	H38	1.089607
C18	C20	1.390362
C18	C19	1.388405
C19	H41	1.082061
C20	H42	1.082073
C21	C23	1.388687
C21	C24	1.384866
C22	C27	1.501059
C22	C25	1.392486
C22	C26	1.390451
C23	C25	1.384813
C23	H49	1.082712
C24	C26	1.386538
C24	H43	1.082114
C25	H44	1.083473
C26	H45	1.083431
C27	H46	1.091860
C27	H47	1.089753
C27	H48	1.089586

Total SCF energy

	Value	Units
Total Energy	-1588.49762401	Eh
Nuclear Repulsion	2448.27534588	Eh
Electronic Energy	-4036.77296988	Eh
One Electron Energy	-7034.15071648	Eh
Two Electron Energy	2997.37774660	Eh
Potential Energy	-3171.47885825	Eh
Kinetic Energy	1582.98123424	Eh
Virial Ratio	2.00348481
Dispersion correction	-0.022449879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.22986	6.19094	-0.03892
y	-1.59037	1.41023	-0.18014
z	-12.15792	12.31424	0.15631
μ [Debye]			0.61424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.49762401	Eh
Nuclear Repulsion	2448.27534588	Eh
Dispersion correction	-0.022449879	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License