benzofenap_CONF215_water

Title:	benzofenap_CONF215_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377287
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_CONF215_water
Cl	0.592462	2.830946	-1.993688
Cl	-4.281112	0.499654	-1.924691
O	1.730625	-0.426108	-1.371762
O	0.733832	2.474909	1.926228
O	2.045318	-1.925944	0.880211
N	3.742734	0.333656	-0.649323
N	4.340809	1.199843	0.191343
C	2.100711	1.321967	0.424242
C	2.415463	0.363151	-0.545351
C	3.377494	1.789691	0.853210
C	0.833450	1.821522	0.896989
C	-0.420371	1.526758	0.137619
C	3.692968	2.826541	1.868777
C	0.674306	-1.264931	-0.937149
C	4.519710	-0.556015	-1.481233
C	-0.633336	1.917779	-1.178349
C	-1.814432	1.639239	-1.872606
C	-1.443820	0.868920	0.811104
C	0.930407	-1.926659	0.400286
C	-0.224537	-2.534679	1.089185
C	-2.786771	0.932173	-1.163195
C	-2.620246	0.556334	0.161594
C	-1.989286	2.089815	-3.288395
C	-1.437917	-2.764546	0.441872
C	-0.109285	-2.865747	2.441939
C	-2.406242	-3.616284	2.487022
C	-2.508454	-3.307089	1.132841
C	-1.186749	-3.389528	3.128471
C	-3.574949	-4.154717	3.249329
H	3.185347	3.767662	1.656128
H	3.392060	2.515172	2.869098
H	4.764967	3.015992	1.883025
H	-0.271702	-0.727860	-0.935335
H	0.589305	-2.047991	-1.695533
H	4.343250	-0.365225	-2.537718
H	5.568415	-0.381174	-1.265108
H	4.282857	-1.595381	-1.259617
H	-1.303246	0.566352	1.840426
H	-3.400629	0.017396	0.680524
H	-1.929268	3.176164	-3.360976
H	-1.207822	1.678376	-3.927841
H	-2.945809	1.785043	-3.700936
H	-1.565737	-2.531982	-0.607530
H	0.822616	-2.694683	2.964899
H	-3.440884	-3.484861	0.611801
H	-1.084541	-3.624468	4.181149
H	-4.380492	-4.464892	2.586035
H	-3.289155	-5.008326	3.863928
H	-3.975490	-3.396696	3.925026

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	1.732407
Cl2	C21	1.732052
O3	C14	1.417153
O3	C9	1.332249
O4	C11	1.223181
O5	C19	1.213818
N6	C9	1.331664
N6	N7	1.347105
N6	C15	1.444742
N7	C10	1.309185
C8	C11	1.441872
C8	C9	1.399467
C8	C10	1.425817
C10	C13	1.485247
C11	C12	1.495191
C12	C16	1.389253
C12	C18	1.390604
C13	H31	1.090018
C13	H32	1.088704
C13	H30	1.090233
C14	H33	1.087833
C14	C19	1.514003
C14	H34	1.093414
C15	H35	1.087980
C15	H36	1.084925
C15	H37	1.088804
C16	C17	1.398058
C17	C23	1.496012
C17	C21	1.395940
C18	H38	1.082041
C18	C22	1.379692
C19	C20	1.475861
C20	C25	1.397438
C20	C24	1.394326
C21	C22	1.387102
C22	H39	1.081083
C23	H40	1.090424
C23	H42	1.085363
C23	H41	1.090348
C24	H43	1.082436
C24	C27	1.384861
C25	H44	1.082215
C25	C28	1.380797
C26	C27	1.392787
C26	C28	1.396438
C26	C29	1.495626
C27	H45	1.082826
C28	H46	1.083409
C29	H47	1.088608
C29	H48	1.089981
C29	H49	1.091602

Solvation input


CPCM Dielectric	-0.04518904Eh
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	-2106.08206402	Eh
Nuclear Repulsion	3200.94664754	Eh
Electronic Energy	-5307.02871156	Eh
One Electron Energy	-9252.87045758	Eh
Two Electron Energy	3945.84174602	Eh
Potential Energy	-4205.78831662	Eh
Kinetic Energy	2099.70625260	Eh
Virial Ratio	2.00303653
Dispersion correction	-0.031550781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.42943	-5.96537	-2.53593
y	-18.26117	15.50818	-2.75300
z	12.78398	-14.26861	-1.48463
μ [Debye]			10.23499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08206402	Eh
Final Single Point Energy	-2106.1136148
CPCM Dielectric	-0.04518904	Eh
Nuclear Repulsion	3200.94664754	Eh
Dispersion correction	-0.031550781	Eh

Report data

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