benzofenap_CONF40_gas

Title:	benzofenap_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377408
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_CONF40_gas
Cl	-0.930044	1.647609	-3.136647
Cl	-3.737772	3.896489	0.897633
O	3.339697	-1.459877	-0.036498
O	0.421641	-0.692486	-1.521752
O	1.489182	-1.353617	1.888144
N	4.149497	0.635191	0.165183
N	3.850697	1.941255	0.029570
C	2.055724	0.674736	-0.497169
C	3.122227	-0.156625	-0.147871
C	2.600667	1.986485	-0.346869
C	0.716405	0.325935	-0.929775
C	-0.369369	1.281415	-0.534708
C	1.958894	3.302008	-0.627106
C	2.287641	-2.390210	-0.085371
C	5.442050	0.223941	0.647453
C	-1.226086	1.876273	-1.448708
C	-2.285235	2.704834	-1.068630
C	-0.574271	1.514890	0.818627
C	1.272898	-2.172278	1.027249
C	0.046155	-3.002021	1.015606
C	-2.456222	2.894951	0.302519
C	-1.618866	2.311662	1.241333
C	-3.163100	3.336549	-2.104042
C	-0.270291	-3.865611	-0.031398
C	-0.832304	-2.910692	2.093702
C	-2.314450	-4.523339	1.074336
C	-1.431661	-4.615195	0.001832
C	-1.991536	-3.662388	2.120732
C	-3.592705	-5.306103	1.079552
H	1.199302	3.553008	0.113366
H	2.717754	4.082026	-0.610669
H	1.476743	3.314852	-1.604727
H	1.804926	-2.380443	-1.062418
H	2.756225	-3.367825	0.053885
H	6.022472	1.124919	0.817080
H	5.353611	-0.326369	1.583319
H	5.957515	-0.400118	-0.081205
H	0.089464	1.059818	1.542802
H	-1.784691	2.485306	2.295034
H	-2.584169	3.991530	-2.755868
H	-3.620469	2.577577	-2.738817
H	-3.958590	3.925626	-1.659192
H	0.374945	-3.955406	-0.894740
H	-0.598599	-2.245171	2.913675
H	-1.661302	-5.275758	-0.825263
H	-2.661548	-3.576861	2.967435
H	-3.448878	-6.312501	0.686726
H	-4.008958	-5.393680	2.082026
H	-4.344341	-4.819681	0.454784

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	1.728892
Cl2	C21	1.731938
O3	C14	1.405251
O3	C9	1.325957
O4	C11	1.214292
O5	C19	1.207528
N6	C15	1.439585
N6	N7	1.346653
N6	C9	1.334263
N7	C10	1.306265
C8	C10	1.428369
C8	C11	1.450029
C8	C9	1.396638
C10	C13	1.490304
C11	C12	1.499308
C12	C18	1.388528
C12	C16	1.386801
C13	H31	1.088378
C13	H32	1.090127
C13	H30	1.090082
C14	H33	1.089830
C14	H34	1.093021
C14	C19	1.521552
C15	H35	1.085092
C15	H36	1.089269
C15	H37	1.089080
C16	C17	1.397415
C17	C21	1.394787
C17	C23	1.497260
C18	C22	1.380110
C18	H38	1.082619
C19	C20	1.481049
C20	C24	1.393608
C20	C25	1.393672
C21	C22	1.386637
C22	H39	1.080711
C23	H40	1.090430
C23	H42	1.085222
C23	H41	1.090029
C24	H43	1.081551
C24	C27	1.382664
C25	C28	1.381881
C25	H44	1.081615
C26	C29	1.498894
C26	C27	1.392127
C26	C28	1.393002
C27	H45	1.083127
C28	H46	1.083114
C29	H48	1.088986
C29	H49	1.091741
C29	H47	1.089879

Total SCF energy

	Value	Units
Total Energy	-2106.06707881	Eh
Nuclear Repulsion	3103.98688333	Eh
Electronic Energy	-5210.05396214	Eh
One Electron Energy	-9059.44803144	Eh
Two Electron Energy	3849.39406930	Eh
Potential Energy	-4205.85044620	Eh
Kinetic Energy	2099.78336738	Eh
Virial Ratio	2.00299255
Dispersion correction	-0.028360623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.59475	-5.82298	-0.22824
y	-20.26441	18.86977	-1.39464
z	7.01407	-6.76048	0.25359
μ [Debye]			3.64943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06707881	Eh
Final Single Point Energy	-2106.09543944
Nuclear Repulsion	3103.98688333	Eh
Dispersion correction	-0.028360623	Eh

Report data

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