cinidon-ethyl_CONF1_octanol

Title:	cinidon-ethyl_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364349
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_CONF1_octanol
Cl	-2.572360	3.739691	-0.393735
Cl	-2.181732	-1.011730	1.670972
O	3.413904	1.478734	1.604834
O	1.892550	-1.010252	-1.885885
O	-4.691529	-1.896010	0.793577
O	-5.149907	-0.324573	-0.731218
N	2.315019	0.449455	-0.146255
C	6.293410	-1.917344	0.683936
C	6.152155	-2.182848	-0.814442
C	5.699842	-0.564936	1.084806
C	4.687328	-2.225554	-1.253491
C	4.396454	-0.375627	0.403389
C	3.948296	-1.109007	-0.615332
C	3.373030	0.643394	0.740245
C	2.606708	-0.609608	-1.004792
C	1.145549	1.232855	-0.191701
C	-0.096848	0.618040	-0.182282
C	1.238412	2.617579	-0.257513
C	-1.268302	1.369590	-0.259034
C	0.086041	3.381121	-0.306052
C	-1.150348	2.759509	-0.319443
C	-2.582501	0.733501	-0.345079
C	-3.055073	-0.285031	0.374383
C	-4.413669	-0.829052	0.080728
C	-5.951820	-2.558769	0.577366
C	-5.929979	-3.433525	-0.654210
H	6.372841	0.252815	0.806852
H	5.577691	-0.497184	2.168506
H	4.223441	-3.175010	-0.967106
H	4.603183	-2.166221	-2.341274
H	5.788352	-2.710957	1.241914
H	7.344759	-1.954290	0.972711
H	6.671389	-1.397650	-1.371523
H	6.638736	-3.123699	-1.075359
H	-0.159472	-0.459718	-0.140440
H	2.200821	3.109771	-0.284997
H	0.155997	4.459264	-0.348430
H	-3.259445	1.130921	-1.093454
H	-6.092911	-3.160618	1.473253
H	-6.757307	-1.824072	0.535950
H	-5.122921	-4.165169	-0.608198
H	-6.871186	-3.981794	-0.711359
H	-5.827410	-2.858133	-1.573360

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	1.728697
Cl2	C23	1.723937
O3	C14	1.202904
O4	C15	1.202856
O5	C25	1.440253
O5	C24	1.312920
O6	C24	1.206566
N7	C16	1.408347
N7	C14	1.393873
N7	C15	1.394196
C8	C9	1.528261
C8	H32	1.090913
C8	H31	1.093730
C8	C10	1.530368
C9	C11	1.529806
C9	H33	1.093837
C9	H34	1.090889
C10	H27	1.094944
C10	H28	1.092665
C10	C12	1.482898
C11	H30	1.092645
C11	H29	1.094840
C11	C13	1.483271
C12	C14	1.482994
C12	C13	1.332848
C13	C15	1.483555
C16	C18	1.389394
C16	C17	1.386231
C17	H35	1.080386
C17	C19	1.393924
C18	H36	1.081314
C18	C20	1.383225
C19	C21	1.396222
C19	C22	1.462577
C20	C21	1.383921
C20	H37	1.081241
C22	H38	1.084556
C22	C23	1.333551
C23	C24	1.492640
C25	H40	1.091011
C25	H39	1.088459
C25	C26	1.510779
C26	H43	1.089235
C26	H42	1.090750
C26	H41	1.090304

Solvation input


CPCM Dielectric	-0.03102561Eh
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	-2010.48685661	Eh
Nuclear Repulsion	2529.84735808	Eh
Electronic Energy	-4540.33421468	Eh
One Electron Energy	-7786.36833214	Eh
Two Electron Energy	3246.03411746	Eh
Potential Energy	-4015.08904630	Eh
Kinetic Energy	2004.60218969	Eh
Virial Ratio	2.00293558
Dispersion correction	-0.020855935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.21936	-19.22517	1.99419
y	-25.47078	23.96043	-1.51035
z	-5.14287	5.21068	0.06781
μ [Debye]			6.36087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.48685661	Eh
Final Single Point Energy	-2010.50771254
CPCM Dielectric	-0.03102561	Eh
Nuclear Repulsion	2529.84735808	Eh
Dispersion correction	-0.020855935	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License