benzofenap_CONF298_gas

Title:	benzofenap_CONF298_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377417
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_CONF298_gas
Cl	0.601482	2.821316	-2.072456
Cl	-4.416689	1.022843	-1.176861
O	1.384960	-0.298996	-1.337000
O	1.207476	2.895669	1.828685
O	1.968691	-2.438819	0.256855
N	3.571446	0.090475	-0.783102
N	4.369813	0.858335	-0.024482
C	2.208470	1.380640	0.356620
C	2.279977	0.353416	-0.586792
C	3.576664	1.627849	0.675365
C	1.092063	2.139330	0.887220
C	-0.279672	1.942252	0.305631
C	4.138574	2.618709	1.630590
C	0.339496	-1.017413	-0.732937
C	4.138845	-0.909149	-1.652685
C	-0.609409	2.164574	-1.027622
C	-1.885251	1.900081	-1.535115
C	-1.273096	1.520704	1.180661
C	0.799375	-2.167980	0.142077
C	-0.261960	-2.924794	0.852225
C	-2.824797	1.413810	-0.623880
C	-2.543997	1.238783	0.720590
C	-2.264975	2.118845	-2.967175
C	0.111204	-3.972010	1.694413
C	-1.617086	-2.628875	0.716318
C	-2.202362	-4.407714	2.241228
C	-0.844664	-4.696754	2.377322
C	-2.570551	-3.363028	1.400941
C	-3.233105	-5.219261	2.965315
H	5.225677	2.589282	1.585611
H	3.804822	3.630259	1.401420
H	3.823666	2.409240	2.652139
H	-0.312018	-0.368797	-0.145467
H	-0.264488	-1.407522	-1.555921
H	3.727726	-0.827041	-2.656805
H	5.208475	-0.730681	-1.690376
H	3.948797	-1.908818	-1.268566
H	-1.033988	1.386041	2.227012
H	-3.311455	0.887808	1.395953
H	-1.429338	2.469177	-3.563442
H	-2.634719	1.196602	-3.415498
H	-3.065600	2.854907	-3.045127
H	1.160160	-4.208049	1.812860
H	-1.955279	-1.820407	0.080990
H	-0.534849	-5.502634	3.031455
H	-3.617855	-3.115104	1.280581
H	-3.400954	-6.171986	2.459645
H	-2.919588	-5.446145	3.983979
H	-4.190731	-4.703522	3.016560

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	1.728943
Cl2	C21	1.729960
O3	C14	1.404995
O3	C9	1.337725
O4	C11	1.213147
O5	C19	1.205748
N6	C9	1.332504
N6	N7	1.342573
N6	C15	1.441306
N7	C10	1.308061
C8	C11	1.450349
C8	C9	1.396542
C8	C10	1.426417
C10	C13	1.486607
C11	C12	1.502911
C12	C18	1.389342
C12	C16	1.391301
C13	H32	1.089315
C13	H30	1.088431
C13	H31	1.089561
C14	C19	1.516886
C14	H34	1.092833
C14	H33	1.091006
C15	H37	1.087660
C15	H36	1.085071
C15	H35	1.088126
C16	C17	1.398313
C17	C23	1.497613
C17	C21	1.396265
C18	H38	1.081738
C18	C22	1.380701
C19	C20	1.484422
C20	C24	1.394702
C20	C25	1.393702
C21	C22	1.384588
C22	H39	1.080875
C23	H40	1.084692
C23	H42	1.090350
C23	H41	1.090063
C24	H43	1.081690
C24	C27	1.380327
C25	H44	1.082422
C25	C28	1.384480
C26	C27	1.394779
C26	C28	1.390329
C26	C29	1.498446
C27	H45	1.083198
C28	H46	1.082958
C29	H48	1.089700
C29	H49	1.088880
C29	H47	1.091586

Total SCF energy

	Value	Units
Total Energy	-2106.06421884	Eh
Nuclear Repulsion	3152.93978067	Eh
Electronic Energy	-5259.00399951	Eh
One Electron Energy	-9156.29164216	Eh
Two Electron Energy	3897.28764265	Eh
Potential Energy	-4205.84901140	Eh
Kinetic Energy	2099.78479256	Eh
Virial Ratio	2.00299051
Dispersion correction	-0.029772145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.48003	-5.32408	-1.84405
y	-22.86736	21.04417	-1.82319
z	11.43134	-11.87023	-0.43889
μ [Debye]			6.68506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06421884	Eh
Final Single Point Energy	-2106.09399099
Nuclear Repulsion	3152.93978067	Eh
Dispersion correction	-0.029772145	Eh

Report data

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