benzofenap_CONF313_gas

Title:	benzofenap_CONF313_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377412
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_CONF313_gas
Cl	0.124009	1.508098	-2.788629
Cl	-4.355258	0.669205	0.138937
O	1.338596	-0.373887	0.258830
O	1.384340	3.935710	-0.453613
O	1.677992	-3.561205	-0.458062
N	3.632892	0.072990	0.188809
N	4.488996	1.093388	0.007829
C	2.370347	1.832943	-0.166971
C	2.359157	0.467601	0.082361
C	3.755071	2.158510	-0.200462
C	1.252202	2.741628	-0.310164
C	-0.138192	2.169634	-0.213581
C	4.385234	3.484097	-0.431187
C	1.069945	-1.302900	-0.796302
C	4.132862	-1.248890	0.477966
C	-0.777827	1.607186	-1.308590
C	-2.088021	1.127076	-1.256517
C	-0.828134	2.276313	0.982091
C	0.895352	-2.683707	-0.178476
C	-0.242942	-2.902666	0.741234
C	-2.732831	1.251299	-0.024697
C	-2.126558	1.813972	1.084132
C	-2.790949	0.507721	-2.424154
C	-0.373066	-4.144561	1.364404
C	-1.207914	-1.927123	0.985574
C	-2.409297	-3.427490	2.449006
C	-1.437756	-4.398339	2.205323
C	-2.278370	-2.192658	1.821872
C	-3.548820	-3.700401	3.383490
H	4.097157	4.198313	0.339333
H	5.468490	3.382153	-0.427538
H	4.074059	3.909993	-1.384039
H	0.165657	-0.989158	-1.325062
H	1.886113	-1.339762	-1.520144
H	5.161719	-1.140968	0.806038
H	3.551431	-1.711762	1.272233
H	4.105570	-1.895857	-0.398126
H	-0.345697	2.720640	1.842390
H	-2.667484	1.891785	2.016657
H	-3.705206	1.053234	-2.658574
H	-2.172897	0.495752	-3.315953
H	-3.081077	-0.519584	-2.199573
H	0.365870	-4.912228	1.177901
H	-1.143274	-0.947325	0.532807
H	-1.522517	-5.368599	2.679546
H	-3.026972	-1.426518	1.981992
H	-4.425267	-3.103443	3.135097
H	-3.840647	-4.749846	3.367273
H	-3.270769	-3.457873	4.411261

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	1.735984
Cl2	C21	1.731438
O3	C9	1.334462
O3	C14	1.431273
O4	C11	1.209905
O5	C19	1.208593
N6	C9	1.337703
N6	C15	1.442549
N6	N7	1.344202
N7	C10	1.310159
C8	C9	1.387966
C8	C11	1.447916
C8	C10	1.422876
C10	C13	1.485773
C11	C12	1.506553
C12	C16	1.387273
C12	C18	1.384569
C13	H32	1.089102
C13	H31	1.088048
C13	H30	1.089401
C14	H33	1.093507
C14	C19	1.522767
C14	H34	1.091529
C15	H36	1.087737
C15	H35	1.085277
C15	H37	1.089426
C16	C17	1.396362
C17	C21	1.395920
C17	C23	1.497025
C18	C22	1.382055
C18	H38	1.081798
C19	C20	1.479704
C20	C25	1.393756
C20	C24	1.395556
C21	C22	1.383354
C22	H39	1.080860
C23	H42	1.090856
C23	H41	1.085098
C23	H40	1.090139
C24	C27	1.380258
C24	H43	1.081722
C25	H44	1.081286
C25	C28	1.384117
C26	C29	1.498751
C26	C28	1.391132
C26	C27	1.394927
C27	H45	1.083271
C28	H46	1.083058
C29	H49	1.091991
C29	H47	1.089136
C29	H48	1.089386

Total SCF energy

	Value	Units
Total Energy	-2106.06211598	Eh
Nuclear Repulsion	3177.82122966	Eh
Electronic Energy	-5283.88334565	Eh
One Electron Energy	-9205.55012814	Eh
Two Electron Energy	3921.66678250	Eh
Potential Energy	-4205.84582486	Eh
Kinetic Energy	2099.78370888	Eh
Virial Ratio	2.00299003
Dispersion correction	-0.031847281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.45804	-6.61475	-1.15670
y	-16.02520	14.72961	-1.29559
z	12.94053	-12.11289	0.82764
μ [Debye]			4.89024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06211598	Eh
Final Single Point Energy	-2106.09396326
Nuclear Repulsion	3177.82122966	Eh
Dispersion correction	-0.031847281	Eh

Report data

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