benzofenap_CONF299_water

Title:	benzofenap_CONF299_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377264
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_CONF299_water
Cl	-1.338215	0.555252	-2.425128
Cl	-3.489550	2.593921	2.091063
O	1.752023	0.161267	1.137664
O	1.178961	2.362158	-2.669159
O	1.797074	-2.439411	1.745400
N	3.897794	0.336307	0.317161
N	4.604234	0.867396	-0.700686
C	2.415275	1.316810	-0.979674
C	2.593269	0.580858	0.197625
C	3.736109	1.435599	-1.499111
C	1.221299	1.911904	-1.535837
C	0.023243	2.040598	-0.645673
C	4.184226	2.110734	-2.742949
C	0.629682	-0.615650	0.756774
C	4.597749	-0.306833	1.404357
C	-1.220077	1.508323	-0.980174
C	-2.340803	1.641263	-0.160013
C	0.151415	2.750833	0.538924
C	0.782397	-2.054498	1.203700
C	-0.350329	-2.959819	0.913000
C	-2.152975	2.376406	1.013793
C	-0.938035	2.933128	1.369184
C	-3.672446	1.033381	-0.468053
C	-0.208146	-4.325421	1.162018
C	-1.557478	-2.499233	0.379901
C	-2.446124	-4.747852	0.350548
C	-1.239305	-5.202860	0.880155
C	-2.586335	-3.381859	0.107203
C	-3.571989	-5.690913	0.064170
H	3.865721	3.152718	-2.772169
H	5.270479	2.086217	-2.809677
H	3.779465	1.623179	-3.629751
H	-0.255815	-0.173962	1.218152
H	0.482588	-0.620216	-0.325805
H	5.098857	0.435782	2.022808
H	3.903351	-0.866513	2.019722
H	5.337686	-0.991445	0.998644
H	1.108963	3.173342	0.814682
H	-0.837232	3.496607	2.286077
H	-3.685010	0.520065	-1.423807
H	-3.953880	0.310673	0.299056
H	-4.450607	1.796562	-0.493243
H	0.717280	-4.709833	1.570143
H	-1.720278	-1.449015	0.173785
H	-1.105438	-6.260178	1.072371
H	-3.513541	-3.003168	-0.305138
H	-4.358932	-5.591537	0.814428
H	-4.027577	-5.483905	-0.904202
H	-3.239884	-6.727772	0.071040

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	1.734991
Cl2	C21	1.730392
O3	C9	1.329445
O3	C14	1.417154
O4	C11	1.220221
O5	C19	1.212916
N6	N7	1.348008
N6	C9	1.332621
N6	C15	1.444147
N7	C10	1.309190
C8	C11	1.445349
C8	C10	1.424264
C8	C9	1.399764
C10	C13	1.484503
C11	C12	1.498096
C12	C18	1.387131
C12	C16	1.393217
C13	H30	1.089968
C13	H31	1.088577
C13	H32	1.089935
C14	C19	1.514380
C14	H34	1.092536
C14	H33	1.091816
C15	H36	1.083561
C15	H35	1.088608
C15	H37	1.086648
C16	C17	1.395121
C17	C21	1.397689
C17	C23	1.495888
C18	H38	1.082338
C18	C22	1.381834
C19	C20	1.478912
C20	C24	1.395383
C20	C25	1.397692
C21	C22	1.382867
C22	H39	1.080908
C23	H42	1.090236
C23	H40	1.084950
C23	H41	1.090857
C24	H43	1.082013
C24	C27	1.382980
C25	H44	1.082564
C25	C28	1.382729
C26	C27	1.394248
C26	C28	1.394565
C26	C29	1.496312
C27	H45	1.082954
C28	H46	1.083117
C29	H49	1.088769
C29	H48	1.090026
C29	H47	1.091807

Solvation input


CPCM Dielectric	-0.04401895Eh
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	-2106.08601737	Eh
Nuclear Repulsion	3121.48074181	Eh
Electronic Energy	-5227.56675918	Eh
One Electron Energy	-9092.87864343	Eh
Two Electron Energy	3865.31188425	Eh
Potential Energy	-4205.78521896	Eh
Kinetic Energy	2099.69920159	Eh
Virial Ratio	2.00304178
Dispersion correction	-0.029574108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.16448	-7.34136	-2.17688
y	-21.88142	20.46505	-1.41637
z	0.99563	0.54661	1.54225
μ [Debye]			7.67750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08601737	Eh
Final Single Point Energy	-2106.11559148
CPCM Dielectric	-0.04401895	Eh
Nuclear Repulsion	3121.48074181	Eh
Dispersion correction	-0.029574108	Eh

Report data

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