benzofenap_CONF9_gas

Title:	benzofenap_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377401
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_CONF9_gas
Cl	-0.864604	-0.029010	-0.924188
Cl	-3.821510	4.441528	-0.193552
O	3.241588	-1.141271	1.161968
O	0.816741	0.500745	2.393892
O	2.142189	-2.404511	-0.921704
N	3.878693	0.263499	-0.521077
N	3.514624	1.367555	-1.196486
C	1.976989	0.888476	0.383244
C	3.001615	-0.060424	0.425223
C	2.371410	1.747529	-0.687128
C	0.861501	1.018378	1.294142
C	-0.298315	1.874289	0.873064
C	1.702232	2.962310	-1.229962
C	2.162297	-2.012225	1.414733
C	5.036603	-0.494555	-0.921408
C	-1.173271	1.481655	-0.132675
C	-2.284910	2.242432	-0.501065
C	-0.554188	3.047815	1.564225
C	1.557406	-2.546862	0.124386
C	0.251797	-3.244386	0.202330
C	-2.474138	3.432009	0.203742
C	-1.633194	3.840253	1.223977
C	-3.245199	1.838417	-1.576975
C	-0.286669	-3.780082	-0.966963
C	-0.471694	-3.368425	1.386740
C	-2.243710	-4.535698	0.231492
C	-1.513796	-4.413686	-0.949465
C	-1.698549	-4.008043	1.397984
C	-3.594836	-5.184789	0.241567
H	0.758388	2.719228	-1.718274
H	1.484726	3.696119	-0.454354
H	2.353689	3.427341	-1.967452
H	2.578016	-2.851454	1.978942
H	1.419038	-1.528470	2.048166
H	5.525235	0.059432	-1.716297
H	5.731385	-0.618542	-0.092955
H	4.738753	-1.474642	-1.289929
H	0.103132	3.347285	2.369665
H	-1.828599	4.763379	1.750929
H	-2.972735	0.894374	-2.036921
H	-4.254525	1.739000	-1.176862
H	-3.286004	2.594914	-2.361280
H	0.264471	-3.690652	-1.893457
H	-0.097621	-2.958808	2.315546
H	-1.916054	-4.820398	-1.869396
H	-2.245255	-4.089839	2.329316
H	-3.717451	-5.874581	-0.592310
H	-3.768507	-5.738405	1.163768
H	-4.383459	-4.433936	0.161632

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	1.733170
Cl2	C21	1.729850
O3	C9	1.329891
O3	C14	1.409723
O4	C11	1.216305
O5	C19	1.206872
N6	N7	1.344494
N6	C15	1.440717
N6	C9	1.330292
N7	C10	1.307962
C8	C11	1.446002
C8	C10	1.428018
C8	C9	1.397151
C10	C13	1.489349
C11	C12	1.501687
C12	C16	1.389684
C12	C18	1.385763
C13	H32	1.088366
C13	H30	1.090128
C13	H31	1.089657
C14	H33	1.093371
C14	H34	1.089812
C14	C19	1.522079
C15	H35	1.085132
C15	H37	1.088620
C15	H36	1.088315
C16	C17	1.396508
C17	C23	1.497653
C17	C21	1.395584
C18	C22	1.381297
C18	H38	1.081890
C19	C20	1.482306
C20	C24	1.394332
C20	C25	1.393432
C21	C22	1.383737
C22	H39	1.080751
C23	H40	1.084898
C23	H42	1.090453
C23	H41	1.090281
C24	C27	1.381159
C24	H43	1.081732
C25	H44	1.081849
C25	C28	1.383622
C26	C28	1.391519
C26	C29	1.498987
C26	C27	1.393672
C27	H45	1.083282
C28	H46	1.083032
C29	H48	1.089544
C29	H47	1.089127
C29	H49	1.091832

Total SCF energy

	Value	Units
Total Energy	-2106.06825819	Eh
Nuclear Repulsion	3153.28664090	Eh
Electronic Energy	-5259.35489910	Eh
One Electron Energy	-9157.87538715	Eh
Two Electron Energy	3898.52048805	Eh
Potential Energy	-4205.85217188	Eh
Kinetic Energy	2099.78391369	Eh
Virial Ratio	2.00299285
Dispersion correction	-0.029727579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.03446	-3.82175	-0.78728
y	-20.03691	19.09214	-0.94477
z	-2.21000	2.37802	0.16802
μ [Debye]			3.15493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06825819	Eh
Final Single Point Energy	-2106.09798577
Nuclear Repulsion	3153.2866409	Eh
Dispersion correction	-0.029727579	Eh

Report data

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