benzofenap_CONF280_water

Title:	benzofenap_CONF280_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377269
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_CONF280_water
Cl	0.127885	2.082310	-2.994739
Cl	-4.150938	-0.371948	-0.752185
O	2.061054	-0.710451	-1.100525
O	1.107603	3.570566	-0.035943
O	1.786000	-1.292278	1.548434
N	3.988925	0.126211	-0.263024
N	4.572844	1.237403	0.223565
C	2.374863	1.610046	-0.124157
C	2.684359	0.286730	-0.477026
C	3.628136	2.137994	0.309394
C	1.146626	2.358395	-0.185465
C	-0.154588	1.641311	-0.370062
C	3.939657	3.495540	0.825214
C	0.894597	-1.370471	-0.646529
C	4.752437	-1.080559	-0.479024
C	-0.745672	1.502843	-1.614699
C	-1.987298	0.891563	-1.805863
C	-0.829892	1.178203	0.749868
C	0.845063	-1.597362	0.844479
C	-0.399803	-2.171386	1.392253
C	-2.619149	0.430086	-0.649358
C	-2.063499	0.572231	0.612464
C	-2.561112	0.747956	-3.178711
C	-1.397179	-2.702095	0.571343
C	-0.614934	-2.125379	2.768427
C	-2.809926	-3.099790	2.491290
C	-2.579671	-3.162902	1.116831
C	-1.806853	-2.578037	3.306088
C	-4.111586	-3.566460	3.061680
H	4.973653	3.531684	1.164368
H	3.810660	4.258539	0.057621
H	3.298792	3.767086	1.663737
H	-0.003515	-0.855155	-0.984858
H	0.902620	-2.341026	-1.149014
H	4.276457	-1.928840	0.007597
H	4.867399	-1.293938	-1.540292
H	5.735290	-0.934827	-0.043139
H	-0.386353	1.277958	1.732064
H	-2.582963	0.198827	1.484036
H	-3.543287	0.286390	-3.167005
H	-2.658909	1.719281	-3.663495
H	-1.914851	0.134560	-3.807623
H	-1.267772	-2.760165	-0.501611
H	0.139717	-1.712395	3.424887
H	-3.342214	-3.569254	0.464297
H	-1.963579	-2.520382	4.376030
H	-4.107655	-3.539180	4.149886
H	-4.933554	-2.938167	2.714221
H	-4.337595	-4.586040	2.747733

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	1.733030
Cl2	C21	1.732111
O3	C9	1.331026
O3	C14	1.415048
O4	C11	1.221981
O5	C19	1.214080
N6	C9	1.331712
N6	C15	1.444265
N6	N7	1.346283
N7	C10	1.308015
C8	C9	1.404090
C8	C11	1.439566
C8	C10	1.427371
C10	C13	1.485277
C11	C12	1.497145
C12	C16	1.384801
C12	C18	1.387353
C13	H31	1.089957
C13	H30	1.088797
C13	H32	1.089755
C14	H33	1.089322
C14	H34	1.092947
C14	C19	1.508986
C15	H36	1.088594
C15	H37	1.085004
C15	H35	1.087629
C16	C17	1.397083
C17	C23	1.494857
C17	C21	1.396317
C18	H38	1.082306
C18	C22	1.381256
C19	C20	1.476229
C20	C25	1.393647
C20	C24	1.396533
C21	C22	1.386054
C22	H39	1.081162
C23	H42	1.090614
C23	H41	1.089978
C23	H40	1.085287
C24	H43	1.082289
C24	C27	1.381372
C25	C28	1.383709
C25	H44	1.082125
C26	C27	1.395041
C26	C28	1.393656
C26	C29	1.495809
C27	H45	1.082772
C28	H46	1.082896
C29	H48	1.091380
C29	H47	1.088555
C29	H49	1.090498

Solvation input


CPCM Dielectric	-0.04540199Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.08073303	Eh
Nuclear Repulsion	3224.54744600	Eh
Electronic Energy	-5330.62817902	Eh
One Electron Energy	-9299.84994089	Eh
Two Electron Energy	3969.22176186	Eh
Potential Energy	-4205.80969094	Eh
Kinetic Energy	2099.72895791	Eh
Virial Ratio	2.00302505
Dispersion correction	-0.033405943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.65278	-5.03782	-2.38504
y	-15.65101	11.88646	-3.76455
z	14.17178	-14.39734	-0.22556
μ [Debye]			11.34199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08073303	Eh
Final Single Point Energy	-2106.11413897
CPCM Dielectric	-0.04540199	Eh
Nuclear Repulsion	3224.547446	Eh
Dispersion correction	-0.033405943	Eh

Report data

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