cinidon-ethyl_CONF8_water

Title:	cinidon-ethyl_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364310
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
cinidon-ethyl_CONF8_water
Cl	-2.546019	3.769509	0.522325
Cl	-2.201636	-0.952617	-1.568757
O	3.328865	1.418747	-1.627800
O	1.976371	-0.931708	2.023329
O	-4.644817	-1.918878	-0.582484
O	-5.164195	-0.272318	0.837036
N	2.319214	0.456928	0.211294
C	6.195576	-2.007296	-0.778982
C	6.147835	-2.218669	0.733897
C	5.605530	-0.655194	-1.184710
C	4.713828	-2.218321	1.266547
C	4.351399	-0.418964	-0.430800
C	3.954433	-1.110509	0.637797
C	3.326894	0.606426	-0.737854
C	2.645469	-0.576410	1.086359
C	1.154098	1.246419	0.279813
C	-0.090295	0.636737	0.285496
C	1.256956	2.629940	0.344829
C	-1.255750	1.395710	0.374271
C	0.110133	3.400920	0.407413
C	-1.128973	2.784741	0.433565
C	-2.572967	0.767436	0.473069
C	-3.056878	-0.241726	-0.251602
C	-4.404224	-0.799526	0.058849
C	-5.889050	-2.598664	-0.319436
C	-5.822054	-3.949057	-0.984977
H	5.415491	-0.617791	-2.259884
H	6.310355	0.155316	-0.973438
H	4.700194	-2.120472	2.354422
H	4.216610	-3.167442	1.042298
H	7.224146	-2.077774	-1.134080
H	5.635771	-2.805777	-1.273705
H	6.633174	-3.159336	0.996141
H	6.714361	-1.424168	1.227457
H	-0.157180	-0.441097	0.243956
H	2.224666	3.112247	0.360576
H	0.185565	4.478402	0.450394
H	-3.234204	1.160303	1.237398
H	-6.027815	-2.702390	0.757756
H	-6.711656	-2.000605	-0.715549
H	-6.759958	-4.475076	-0.809610
H	-5.683776	-3.864667	-2.062856
H	-5.016863	-4.558516	-0.574384

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	C21	1.727908
Cl2	C23	1.723863
O3	C14	1.204937
O4	C15	1.204924
O5	C24	1.312304
O5	C25	1.442019
O6	C24	1.208751
N7	C16	1.409073
N7	C15	1.392828
N7	C14	1.392354
C8	C9	1.528320
C8	H31	1.090421
C8	H32	1.093483
C8	C10	1.530016
C9	H33	1.090495
C9	C11	1.529736
C9	H34	1.093520
C10	C12	1.482238
C10	H27	1.092480
C10	H28	1.094687
C11	H29	1.092352
C11	H30	1.094689
C11	C13	1.482988
C12	C14	1.481660
C12	C13	1.333310
C13	C15	1.483191
C16	C18	1.388862
C16	C17	1.385734
C17	H35	1.080706
C17	C19	1.393631
C18	H36	1.081356
C18	C20	1.383304
C19	C21	1.396064
C19	C22	1.462720
C20	H37	1.080974
C20	C21	1.384104
C22	H38	1.084333
C22	C23	1.333314
C23	C24	1.490927
C25	H39	1.091035
C25	C26	1.506982
C25	H40	1.091449
C26	H42	1.089984
C26	H41	1.089547
C26	H43	1.090119

Solvation input


CPCM Dielectric	-0.03886099Eh
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	-2010.47664339	Eh
Nuclear Repulsion	2525.73576212	Eh
Electronic Energy	-4536.21240550	Eh
One Electron Energy	-7778.10097299	Eh
Two Electron Energy	3241.88856749	Eh
Potential Energy	-4015.07572301	Eh
Kinetic Energy	2004.59907963	Eh
Virial Ratio	2.00293204
Dispersion correction	-0.020630568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.32376	-19.21643	2.10733
y	-27.28229	25.62546	-1.65683
z	0.50574	-0.68415	-0.17841
μ [Debye]			6.82876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.47664339	Eh
Final Single Point Energy	-2010.49727396
CPCM Dielectric	-0.03886099	Eh
Nuclear Repulsion	2525.73576212	Eh
Dispersion correction	-0.020630568	Eh

Report data

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