propisochlor_CONF4_octanol

Title:	propisochlor_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366181
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
propisochlor_CONF4_octanol
Cl	0.980054	1.511680	2.535265
O	-2.246879	-0.425911	-0.906656
O	-0.852495	2.635882	-0.015444
N	-0.088627	0.579440	-0.589896
C	0.981422	-0.369213	-0.580756
C	1.019379	-1.403282	0.355333
C	1.977653	-0.226623	-1.560315
C	-1.217355	0.315481	-1.477289
C	-0.051589	-1.642867	1.385238
C	2.103305	-2.283018	0.311717
C	-3.147570	0.243686	-0.021270
C	3.031074	-1.129535	-1.575225
C	0.013158	1.780412	0.036386
C	3.098142	-2.150780	-0.637306
C	1.927718	0.896291	-2.553432
C	-0.813605	-2.938654	1.119665
C	-4.008659	1.265477	-0.745680
C	-3.999540	-0.838581	0.612136
C	1.268352	2.044903	0.849082
H	-0.841054	-0.287207	-2.303622
H	-1.560925	1.266618	-1.888046
H	0.414764	-1.699312	2.371316
H	-0.746950	-0.806703	1.427072
H	2.161630	-3.083702	1.039879
H	-2.583894	0.746930	0.772988
H	3.809630	-1.027824	-2.321387
H	3.930388	-2.843165	-0.649873
H	2.772560	0.841014	-3.238865
H	1.017344	0.878128	-3.155919
H	1.968448	1.875555	-2.069584
H	-1.305552	-2.921129	0.147317
H	-1.579676	-3.097866	1.879738
H	-0.150544	-3.804431	1.139892
H	-3.428137	2.074124	-1.189380
H	-4.597768	0.793535	-1.534463
H	-4.701449	1.725849	-0.040131
H	-3.391405	-1.561667	1.157129
H	-4.580943	-1.377144	-0.139410
H	-4.699902	-0.396941	1.321378
H	1.448941	3.116933	0.869665
H	2.160311	1.538637	0.491768

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	C19	1.791830
O2	C8	1.391116
O2	C11	1.429515
O3	C13	1.218142
N4	C13	1.358279
N4	C5	1.430046
N4	C8	1.459852
C5	C7	1.404402
C5	C6	1.395350
C6	C10	1.396687
C6	C9	1.505018
C7	C15	1.499904
C7	C12	1.387504
C8	H20	1.089799
C8	H21	1.091523
C9	H22	1.092255
C9	H23	1.088323
C9	C16	1.526519
C10	H24	1.083843
C10	C14	1.381243
C11	C17	1.519967
C11	H25	1.096280
C11	C18	1.516034
C12	C14	1.388212
C12	H26	1.083168
C13	C19	1.518533
C14	H27	1.082676
C15	H30	1.093035
C15	H29	1.091834
C15	H28	1.089326
C16	H33	1.090701
C16	H31	1.089853
C16	H32	1.090836
C17	H36	1.090734
C17	H34	1.089856
C17	H35	1.091768
C18	H38	1.092200
C18	H39	1.090219
C18	H37	1.090733
C19	H40	1.087329
C19	H41	1.086080

Solvation input


CPCM Dielectric	-0.02366196Eh
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	-1250.37011129	Eh
Nuclear Repulsion	1716.87095295	Eh
Electronic Energy	-2967.24106424	Eh
One Electron Energy	-5121.56872242	Eh
Two Electron Energy	2154.32765818	Eh
Potential Energy	-2496.40071589	Eh
Kinetic Energy	1246.03060460	Eh
Virial Ratio	2.00348266
Dispersion correction	-0.024740327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.64558	15.79827	1.15269
y	-10.33859	9.66923	-0.66936
z	-9.44888	8.57177	-0.87711
μ [Debye]			4.05578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.37011129	Eh
Final Single Point Energy	-1250.39485161
CPCM Dielectric	-0.02366196	Eh
Nuclear Repulsion	1716.87095295	Eh
Dispersion correction	-0.024740327	Eh

Report data

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