benzofenap_CONF177_octanol

Title:	benzofenap_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377375
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_CONF177_octanol
Cl	-0.658879	0.247674	-2.316693
Cl	-3.764428	1.471644	1.943895
O	2.157129	0.362033	1.482515
O	1.280824	2.922690	-2.111763
O	1.679309	-1.733054	-0.219351
N	4.046824	0.253086	0.227623
N	4.621464	0.690273	-0.906970
C	2.493754	1.425787	-0.788559
C	2.778577	0.643460	0.338614
C	3.712454	1.394366	-1.530369
C	1.309451	2.152613	-1.168089
C	0.051799	1.955962	-0.376344
C	4.018638	2.016594	-2.844340
C	0.966909	-0.396215	1.603303
C	4.775592	-0.583982	1.148883
C	-0.945058	1.110196	-0.841712
C	-2.154905	0.914966	-0.171381
C	-0.162109	2.666828	0.794504
C	0.792508	-1.480513	0.566229
C	-0.492749	-2.211813	0.565055
C	-2.313381	1.639355	1.010753
C	-1.345482	2.509380	1.491575
C	-3.198895	-0.002826	-0.721540
C	-0.760777	-3.095658	-0.482250
C	-1.451107	-2.046632	1.564895
C	-2.911614	-3.638445	0.478642
C	-1.953093	-3.791232	-0.524918
C	-2.639937	-2.755704	1.520863
C	-4.189096	-4.416586	0.433270
H	3.972968	3.104720	-2.799658
H	5.021297	1.732444	-3.161180
H	3.315754	1.695753	-3.613501
H	1.022010	-0.867291	2.588677
H	0.096844	0.259291	1.622099
H	4.851329	-0.118385	2.129839
H	4.299701	-1.558302	1.250242
H	5.775374	-0.721610	0.749408
H	0.600038	3.337703	1.169146
H	-1.511880	3.057179	2.408835
H	-3.680629	0.445425	-1.592594
H	-2.766842	-0.948769	-1.042757
H	-3.975158	-0.223530	0.003844
H	-0.035825	-3.231308	-1.274148
H	-1.288849	-1.368868	2.393162
H	-2.146909	-4.464096	-1.351795
H	-3.370926	-2.612709	2.307223
H	-4.609512	-4.433964	-0.572591
H	-4.019655	-5.455145	0.725367
H	-4.937970	-4.004127	1.107965

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	1.732458
Cl2	C21	1.733326
O3	C9	1.331881
O3	C14	1.416387
O4	C11	1.218343
O5	C19	1.211334
N6	C9	1.331601
N6	C15	1.442396
N6	N7	1.344859
N7	C10	1.307927
C8	C9	1.401313
C8	C10	1.427060
C8	C11	1.440449
C10	C13	1.485744
C11	C12	1.499073
C12	C18	1.386352
C12	C16	1.387664
C13	H30	1.090000
C13	H31	1.089245
C13	H32	1.090226
C14	H33	1.093577
C14	H34	1.089520
C14	C19	1.510510
C15	H36	1.089057
C15	H37	1.085397
C15	H35	1.088481
C16	C17	1.396849
C17	C21	1.395455
C17	C23	1.494969
C18	H38	1.082265
C18	C22	1.382414
C19	C20	1.478745
C20	C25	1.394781
C20	C24	1.396377
C21	C22	1.387430
C22	H39	1.081267
C23	H41	1.088420
C23	H40	1.091665
C23	H42	1.085116
C24	C27	1.381036
C24	H43	1.082155
C25	H44	1.082459
C25	C28	1.384933
C26	C29	1.496503
C26	C27	1.396152
C26	C28	1.392575
C27	H45	1.083530
C28	H46	1.083123
C29	H47	1.090325
C29	H49	1.089104
C29	H48	1.092079

Solvation input


CPCM Dielectric	-0.03759809Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.09087116	Eh
Nuclear Repulsion	3264.07846212	Eh
Electronic Energy	-5370.16933327	Eh
One Electron Energy	-9379.33152439	Eh
Two Electron Energy	4009.16219112	Eh
Potential Energy	-4205.81405717	Eh
Kinetic Energy	2099.72318601	Eh
Virial Ratio	2.00303263
Dispersion correction	-0.034775848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.89641	-4.92170	-2.02529
y	-18.03700	16.04722	-1.98978
z	3.65783	-0.59240	3.06542
μ [Debye]			10.62030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09087116	Eh
Final Single Point Energy	-2106.12564701
CPCM Dielectric	-0.03759809	Eh
Nuclear Repulsion	3264.07846212	Eh
Dispersion correction	-0.034775848	Eh

Report data

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