benzofenap_CONF212_gas

Title:	benzofenap_CONF212_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377439
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
benzofenap_CONF212_gas
Cl	0.777989	2.626486	-2.480722
Cl	-4.293826	0.803735	-2.079299
O	1.543820	-0.379345	-1.225644
O	0.818804	3.161659	1.444460
O	1.983885	-2.106466	0.847090
N	3.623097	0.199320	-0.459898
N	4.283155	1.096580	0.289515
C	2.073336	1.548516	0.312218
C	2.308543	0.416073	-0.468666
C	3.375750	1.905768	0.771677
C	0.866427	2.300244	0.591837
C	-0.399794	1.977143	-0.149609
C	3.770472	3.037710	1.650625
C	0.461262	-1.074667	-0.659475
C	4.335101	-0.889091	-1.079102
C	-0.544532	2.053441	-1.528001
C	-1.732180	1.714120	-2.186785
C	-1.505291	1.613552	0.611933
C	0.834347	-1.966516	0.510478
C	-0.283864	-2.639219	1.217455
C	-2.787331	1.292715	-1.378616
C	-2.690897	1.254484	0.005258
C	-1.830660	1.821245	-3.676875
C	-1.610335	-2.531936	0.803631
C	0.004484	-3.415312	2.339748
C	-2.334545	-3.957811	2.613881
C	-2.617605	-3.186799	1.491319
C	-1.006054	-4.059864	3.024780
C	-3.427299	-4.640861	3.378706
H	4.854577	3.063214	1.742429
H	3.429291	3.992569	1.252957
H	3.336179	2.938850	2.644433
H	-0.335613	-0.395640	-0.352603
H	0.055060	-1.692157	-1.464607
H	3.999400	-1.035590	-2.103089
H	5.387956	-0.625916	-1.083533
H	4.192762	-1.811987	-0.520399
H	-1.420763	1.589069	1.690108
H	-3.541015	0.949236	0.598902
H	-1.063378	1.218629	-4.162922
H	-2.798194	1.496638	-4.045887
H	-1.678099	2.851866	-3.998315
H	-1.883016	-1.939216	-0.060162
H	1.030145	-3.506926	2.670861
H	-3.640605	-3.095877	1.147705
H	-0.761859	-4.656637	3.895120
H	-4.317447	-4.786066	2.768300
H	-3.109483	-5.616390	3.745578
H	-3.720135	-4.048617	4.247886

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	C16	1.727750
Cl2	C21	1.731931
O3	C14	1.405686
O3	C9	1.338098
O4	C11	1.212959
O5	C19	1.205957
N6	N7	1.342524
N6	C9	1.332333
N6	C15	1.440487
N7	C10	1.307918
C8	C10	1.426539
C8	C9	1.395539
C8	C11	1.449107
C10	C13	1.486488
C11	C12	1.502482
C12	C16	1.388069
C12	C18	1.390780
C13	H31	1.089174
C13	H30	1.088284
C13	H32	1.089054
C14	H33	1.090989
C14	H34	1.092946
C14	C19	1.517688
C15	H37	1.088185
C15	H35	1.087523
C15	H36	1.085258
C16	C17	1.399872
C17	C23	1.497178
C17	C21	1.394297
C18	H38	1.081760
C18	C22	1.379364
C19	C20	1.484164
C20	C25	1.394635
C20	C24	1.393659
C21	C22	1.387757
C22	H39	1.080875
C23	H41	1.085201
C23	H42	1.090311
C23	H40	1.090004
C24	H43	1.082502
C24	C27	1.384324
C25	H44	1.081670
C25	C28	1.380545
C26	C27	1.390945
C26	C28	1.394325
C26	C29	1.498541
C27	H45	1.082990
C28	H46	1.083172
C29	H47	1.089056
C29	H48	1.089614
C29	H49	1.091778

Total SCF energy

	Value	Units
Total Energy	-2106.06452805	Eh
Nuclear Repulsion	3151.89105567	Eh
Electronic Energy	-5257.95558372	Eh
One Electron Energy	-9154.26695806	Eh
Two Electron Energy	3896.31137434	Eh
Potential Energy	-4205.84967331	Eh
Kinetic Energy	2099.78514526	Eh
Virial Ratio	2.00299049
Dispersion correction	-0.029655147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.08885	-4.73129	-1.64244
y	-20.48957	18.53849	-1.95108
z	15.70707	-16.08934	-0.38228
μ [Debye]			6.55491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06452805	Eh
Final Single Point Energy	-2106.09418319
Nuclear Repulsion	3151.89105567	Eh
Dispersion correction	-0.029655147	Eh

Report data

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