cinidon-ethyl_CONF22_water

Title:	cinidon-ethyl_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364325
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_CONF22_water
Cl	-2.847735	3.111677	-0.840470
Cl	-1.748818	-1.294820	1.761513
O	2.004514	-0.680090	1.653125
O	3.451195	1.175389	-2.240619
O	-5.014841	-0.988479	-0.288845
O	-4.438072	-2.258706	1.463168
N	2.365377	0.404708	-0.354045
C	6.167283	-2.184873	0.599717
C	6.840212	-1.018492	-0.121963
C	4.909610	-1.743026	1.350479
C	5.927739	-0.392772	-1.179905
C	4.118582	-0.832332	0.488762
C	4.556614	-0.257245	-0.631323
C	2.718356	-0.408953	0.721372
C	3.450251	0.538326	-1.217695
C	1.119199	1.046205	-0.495339
C	-0.046392	0.300595	-0.412459
C	1.059735	2.420196	-0.689435
C	-1.294863	0.915295	-0.489233
C	-0.169379	3.040427	-0.820409
C	-1.329606	2.293299	-0.718404
C	-2.543952	0.165850	-0.363864
C	-2.840066	-0.776449	0.533743
C	-4.175892	-1.430580	0.627196
C	-6.378123	-1.455187	-0.254648
C	-7.189173	-0.744624	0.803527
H	5.169771	-1.229846	2.281455
H	4.305124	-2.605790	1.640464
H	5.900839	-1.006645	-2.085283
H	6.306890	0.584288	-1.488782
H	5.897855	-2.954364	-0.128837
H	6.865847	-2.645475	1.298849
H	7.118064	-0.254921	0.609574
H	7.765009	-1.353462	-0.592406
H	0.013001	-0.773685	-0.312963
H	1.962403	3.013906	-0.727480
H	-0.221085	4.108412	-0.978432
H	-3.332740	0.434373	-1.055210
H	-6.761276	-1.232063	-1.248006
H	-6.398878	-2.537316	-0.122422
H	-8.231134	-1.051877	0.712363
H	-6.860767	-0.986914	1.813365
H	-7.148592	0.336725	0.673719

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	1.728976
Cl2	C23	1.722484
O3	C14	1.204678
O4	C15	1.205082
O5	C24	1.318491
O5	C25	1.441362
O6	C24	1.205562
N7	C14	1.393973
N7	C16	1.408702
N7	C15	1.393089
C8	H32	1.090381
C8	C10	1.529906
C8	C9	1.527776
C8	H31	1.093389
C9	H34	1.090308
C9	H33	1.093338
C9	C11	1.530808
C10	H27	1.094419
C10	H28	1.092637
C10	C12	1.482446
C11	C13	1.483002
C11	H30	1.092615
C11	H29	1.094200
C12	C13	1.333112
C12	C14	1.481212
C13	C15	1.483511
C16	C18	1.388906
C16	C17	1.386148
C17	H35	1.080511
C17	C19	1.393711
C18	H36	1.081087
C18	C20	1.382954
C19	C22	1.462056
C19	C21	1.397362
C20	C21	1.383738
C20	H37	1.080850
C22	H38	1.082705
C22	C23	1.334657
C23	C24	1.490319
C25	H39	1.087819
C25	H40	1.090375
C25	C26	1.510773
C26	H43	1.089868
C26	H42	1.089187
C26	H41	1.090137

Solvation input


CPCM Dielectric	-0.04079346Eh
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	-2010.47572723	Eh
Nuclear Repulsion	2541.41811643	Eh
Electronic Energy	-4551.89384366	Eh
One Electron Energy	-7809.70283721	Eh
Two Electron Energy	3257.80899354	Eh
Potential Energy	-4015.07496426	Eh
Kinetic Energy	2004.59923703	Eh
Virial Ratio	2.00293150
Dispersion correction	-0.021204714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.79023	-16.30456	1.48567
y	-12.32581	12.56703	0.24123
z	-1.29933	0.13618	-1.16315
μ [Debye]			4.83499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.47572723	Eh
Final Single Point Energy	-2010.49693194
CPCM Dielectric	-0.04079346	Eh
Nuclear Repulsion	2541.41811643	Eh
Dispersion correction	-0.021204714	Eh

Report data

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