benzofenap_CONF89_gas

Title:	benzofenap_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377402
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_CONF89_gas
Cl	0.247242	2.696029	-2.883683
Cl	-3.828472	5.005665	-0.170678
O	2.487103	-1.609599	-0.854589
O	-0.375137	-0.468654	-1.500644
O	2.250531	-2.516713	1.661490
N	3.437749	0.129530	0.263632
N	3.215453	1.378112	0.707753
C	1.351611	0.566860	-0.273828
C	2.366377	-0.399961	-0.318452
C	1.975484	1.660705	0.404569
C	0.043372	0.489334	-0.879330
C	-0.883788	1.660718	-0.699263
C	1.438578	2.999760	0.776431
C	1.511818	-2.591602	-0.594172
C	4.711201	-0.510838	0.478100
C	-0.912719	2.717838	-1.597062
C	-1.805929	3.783889	-1.477691
C	-1.785424	1.647709	0.351953
C	1.488760	-3.007910	0.864256
C	0.490274	-4.031665	1.260073
C	-2.685857	3.726076	-0.396152
C	-2.686558	2.683196	0.513097
C	-1.849081	4.936250	-2.432156
C	-0.390151	-4.611960	0.347923
C	0.424310	-4.425124	2.594968
C	-1.377606	-5.955565	2.095473
C	-1.307786	-5.559900	0.762405
C	-0.497482	-5.370620	3.003152
C	-2.363204	-6.997123	2.531010
H	1.216490	3.606169	-0.101539
H	0.524991	2.930884	1.365004
H	2.187436	3.526073	1.365554
H	0.524534	-2.255439	-0.917814
H	1.786897	-3.449707	-1.212188
H	5.196594	-0.747300	-0.467442
H	5.331676	0.185817	1.032198
H	4.583023	-1.423800	1.054743
H	-1.777902	0.826477	1.056754
H	-3.388663	2.681571	1.334680
H	-2.827330	5.007190	-2.908274
H	-1.678709	5.878188	-1.909945
H	-1.102059	4.847056	-3.214079
H	-0.380244	-4.326687	-0.696057
H	1.098550	-3.977710	3.312961
H	-1.985977	-5.995316	0.038634
H	-0.538621	-5.658118	4.046660
H	-2.011363	-7.997225	2.270726
H	-2.522222	-6.977373	3.608115
H	-3.330007	-6.859306	2.047159

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	1.732449
Cl2	C21	1.730247
O3	C9	1.328624
O3	C14	1.408307
O4	C11	1.216109
O5	C19	1.207125
N6	C9	1.329293
N6	N7	1.343732
N6	C15	1.441439
N7	C10	1.307403
C8	C9	1.402314
C8	C10	1.430363
C8	C11	1.443652
C10	C13	1.489838
C11	C12	1.504723
C12	C18	1.384981
C12	C16	1.387221
C13	H32	1.088513
C13	H31	1.088946
C13	H30	1.089902
C14	C19	1.516857
C14	H33	1.092007
C14	H34	1.092683
C15	H35	1.088839
C15	H37	1.087403
C15	H36	1.085054
C16	C17	1.395901
C17	C21	1.395472
C17	C23	1.496931
C18	C22	1.382115
C18	H38	1.082231
C19	C20	1.483819
C20	C25	1.393236
C20	C24	1.394241
C21	C22	1.383594
C22	H39	1.080719
C23	H41	1.090403
C23	H40	1.090271
C23	H42	1.085081
C24	C27	1.382910
C24	H43	1.082300
C25	H44	1.081801
C25	C28	1.382128
C26	C28	1.393076
C26	C29	1.498646
C26	C27	1.392299
C27	H45	1.083224
C28	H46	1.083170
C29	H47	1.091670
C29	H48	1.088959
C29	H49	1.089869

Total SCF energy

	Value	Units
Total Energy	-2106.06955375	Eh
Nuclear Repulsion	3003.73669196	Eh
Electronic Energy	-5109.80624571	Eh
One Electron Energy	-8858.67067990	Eh
Two Electron Energy	3748.86443419	Eh
Potential Energy	-4205.84947743	Eh
Kinetic Energy	2099.77992368	Eh
Virial Ratio	2.00299538
Dispersion correction	-0.026683261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.61004	-6.08651	-0.47648
y	-29.36722	27.93399	-1.43323
z	14.76531	-14.31049	0.45482
μ [Debye]			4.00930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06955375	Eh
Final Single Point Energy	-2106.09623701
Nuclear Repulsion	3003.73669196	Eh
Dispersion correction	-0.026683261	Eh

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