benzofenap_CONF90_gas

Title:	benzofenap_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377400
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_CONF90_gas
Cl	0.073817	2.750542	-2.865920
Cl	-3.739355	4.991106	0.259467
O	2.506159	-1.617348	-0.955260
O	-0.380432	-0.451214	-1.522382
O	2.183009	-2.472660	1.566460
N	3.490792	0.115740	0.136452
N	3.287945	1.365798	0.586524
C	1.391113	0.562436	-0.338413
C	2.400903	-0.408030	-0.415727
C	2.041087	1.653992	0.320838
C	0.058698	0.488796	-0.887948
C	-0.865422	1.643772	-0.618262
C	1.528308	3.001062	0.698942
C	1.518641	-2.590730	-0.709916
C	4.758912	-0.538708	0.336474
C	-0.969114	2.717543	-1.484751
C	-1.842485	3.787684	-1.275340
C	-1.683270	1.612417	0.500956
C	1.449936	-2.982713	0.754320
C	0.444944	-4.005469	1.133941
C	-2.629541	3.718301	-0.126432
C	-2.561102	2.648062	0.752897
C	-1.895276	4.924812	-2.246926
C	0.348349	-4.388362	2.470039
C	-0.405176	-4.603163	0.204491
C	-1.424402	-5.941679	1.937649
C	-0.572949	-5.340842	2.862233
C	-1.322622	-5.558163	0.603196
C	-2.442932	-6.954604	2.365343
H	2.305296	3.528614	1.248921
H	1.274200	3.598035	-0.176888
H	0.640012	2.947084	1.326721
H	0.542759	-2.254736	-1.067271
H	1.810929	-3.459760	-1.304309
H	5.400688	0.159579	0.863490
H	4.630390	-1.438203	0.934893
H	5.221623	-0.801888	-0.613353
H	-1.623129	0.778461	1.188092
H	-3.193584	2.629813	1.629062
H	-0.935057	5.439816	-2.294457
H	-2.114781	4.564582	-3.251973
H	-2.652806	5.654174	-1.978758
H	1.002812	-3.932225	3.200625
H	-0.368167	-4.329615	-0.842021
H	-0.633000	-5.625506	3.905559
H	-1.972384	-6.011397	-0.135518
H	-2.201735	-7.383826	3.336531
H	-3.431708	-6.498629	2.445806
H	-2.521841	-7.771358	1.648200

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	1.731018
Cl2	C21	1.732235
O3	C9	1.328392
O3	C14	1.408140
O4	C11	1.216125
O5	C19	1.207113
N6	C9	1.329321
N6	N7	1.344008
N6	C15	1.440986
N7	C10	1.307019
C8	C9	1.402661
C8	C10	1.431284
C8	C11	1.443171
C10	C13	1.490135
C11	C12	1.503562
C12	C18	1.386545
C12	C16	1.383669
C13	H30	1.088347
C13	H32	1.089078
C13	H31	1.089966
C14	C19	1.517352
C14	H33	1.092218
C14	H34	1.092679
C15	H37	1.088823
C15	H36	1.087986
C15	H35	1.085001
C16	C17	1.397080
C17	C21	1.394368
C17	C23	1.496605
C18	C22	1.380806
C18	H38	1.082246
C19	C20	1.483291
C20	C24	1.393232
C20	C25	1.394209
C21	C22	1.386836
C22	H39	1.080755
C23	H40	1.090646
C23	H42	1.085235
C23	H41	1.089985
C24	H43	1.081729
C24	C27	1.381964
C25	H44	1.082306
C25	C28	1.383003
C26	C27	1.393138
C26	C29	1.498780
C26	C28	1.392196
C27	H45	1.083129
C28	H46	1.083194
C29	H47	1.088859
C29	H48	1.091818
C29	H49	1.089774

Total SCF energy

	Value	Units
Total Energy	-2106.06949859	Eh
Nuclear Repulsion	3009.21770081	Eh
Electronic Energy	-5115.28719940	Eh
One Electron Energy	-8869.61973511	Eh
Two Electron Energy	3754.33253571	Eh
Potential Energy	-4205.84901370	Eh
Kinetic Energy	2099.77951511	Eh
Virial Ratio	2.00299554
Dispersion correction	-0.026803900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.01588	-6.43611	-0.42023
y	-29.53360	28.05059	-1.48300
z	13.10171	-12.69517	0.40655
μ [Debye]			4.05189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06949859	Eh
Final Single Point Energy	-2106.09630249
Nuclear Repulsion	3009.21770081	Eh
Dispersion correction	-0.026803900	Eh

Report data

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