cinidon-ethyl_CONF27_octanol

Title:	cinidon-ethyl_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364344
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_CONF27_octanol
Cl	-2.806140	3.342617	-0.420060
Cl	-2.040853	-1.426099	-1.791273
O	2.065360	-0.501105	2.033637
O	3.315857	1.122353	-2.027158
O	-4.885953	-0.866367	0.770668
O	-4.586188	-2.394704	-0.833906
N	2.341776	0.496899	-0.030015
C	6.363646	-1.656196	1.106178
C	6.445314	-1.760646	-0.416204
C	4.917278	-1.667945	1.604666
C	5.757103	-0.583125	-1.109450
C	4.089467	-0.791115	0.741274
C	4.459981	-0.309048	-0.445143
C	2.727384	-0.292978	1.050895
C	3.358832	0.529201	-0.981245
C	1.112128	1.175760	-0.135844
C	-0.074078	0.468364	-0.020270
C	1.090269	2.549356	-0.341825
C	-1.301183	1.122502	-0.088036
C	-0.121078	3.210712	-0.437922
C	-1.301340	2.500323	-0.300748
C	-2.556730	0.395872	0.118169
C	-2.949626	-0.708385	-0.516458
C	-4.223374	-1.424456	-0.221061
C	-6.146339	-1.446432	1.157342
C	-6.690056	-0.633531	2.303333
H	4.859081	-1.342357	2.646034
H	4.507325	-2.683172	1.584573
H	5.606330	-0.787423	-2.172197
H	6.382294	0.314583	-1.061127
H	6.914741	-2.477084	1.567319
H	6.848620	-0.731770	1.432548
H	7.488314	-1.810754	-0.731888
H	5.974929	-2.693390	-0.740345
H	-0.050375	-0.600163	0.144165
H	2.011378	3.111469	-0.414726
H	-0.141550	4.278724	-0.605628
H	-3.227964	0.800364	0.867329
H	-6.829417	-1.431379	0.305740
H	-5.990569	-2.485914	1.452149
H	-7.645750	-1.055563	2.614435
H	-6.021753	-0.652596	3.164820
H	-6.862735	0.404560	2.017230

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	1.728617
Cl2	C23	1.722247
O3	C14	1.203069
O4	C15	1.203167
O5	C25	1.440335
O5	C24	1.316815
O6	C24	1.203576
N7	C14	1.393185
N7	C16	1.408576
N7	C15	1.392941
C8	H32	1.093746
C8	C10	1.529905
C8	H31	1.090969
C8	C9	1.528145
C9	H34	1.093774
C9	H33	1.090879
C9	C11	1.529961
C10	H27	1.092631
C10	H28	1.095058
C10	C12	1.483087
C11	C13	1.482885
C11	H30	1.095024
C11	H29	1.092658
C12	C14	1.482996
C12	C13	1.333137
C13	C15	1.484115
C16	C18	1.389126
C16	C17	1.385948
C17	H35	1.081365
C17	C19	1.392220
C18	H36	1.081539
C18	C20	1.383470
C19	C21	1.394144
C19	C22	1.465234
C20	H37	1.081293
C20	C21	1.384373
C22	H38	1.084163
C22	C23	1.332855
C23	C24	1.490789
C25	C26	1.506563
C25	H40	1.091649
C25	H39	1.091810
C26	H43	1.090553
C26	H42	1.090483
C26	H41	1.090067

Solvation input


CPCM Dielectric	-0.03343106Eh
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	-2010.48793867	Eh
Nuclear Repulsion	2529.44449461	Eh
Electronic Energy	-4539.93243328	Eh
One Electron Energy	-7785.37213128	Eh
Two Electron Energy	3245.43969801	Eh
Potential Energy	-4015.09295086	Eh
Kinetic Energy	2004.60501219	Eh
Virial Ratio	2.00293471
Dispersion correction	-0.020794565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.79492	-18.19726	1.59766
y	-12.88669	13.17215	0.28546
z	15.32967	-13.73891	1.59076
μ [Debye]			5.77638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.48793867	Eh
Final Single Point Energy	-2010.50873323
CPCM Dielectric	-0.03343106	Eh
Nuclear Repulsion	2529.44449461	Eh
Dispersion correction	-0.020794565	Eh

Report data

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