propisochlor_CONF6_octanol

Title:	propisochlor_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366175
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_CONF6_octanol
Cl	1.080331	1.526986	2.539086
O	-2.235739	-0.417032	-0.863057
O	-0.858218	2.647075	0.062303
N	-0.090063	0.609575	-0.568026
C	0.972513	-0.346559	-0.577335
C	1.016279	-1.380900	0.358774
C	1.949621	-0.217063	-1.577753
C	-1.230522	0.350283	-1.441826
C	-0.031653	-1.602088	1.416646
C	2.085415	-2.276954	0.290381
C	-3.248793	0.273588	-0.126127
C	2.988017	-1.136617	-1.616947
C	0.017076	1.799645	0.076276
C	3.059347	-2.160478	-0.682233
C	1.896330	0.908190	-2.567967
C	-0.821628	-2.887024	1.181502
C	-4.218838	0.976465	-1.061751
C	-3.950836	-0.763375	0.726897
C	1.298554	2.068707	0.845854
H	-0.856792	-0.223818	-2.289782
H	-1.596098	1.306675	-1.820665
H	0.460907	-1.660741	2.389798
H	-0.713828	-0.756025	1.473804
H	2.149334	-3.077327	1.018374
H	-2.790327	1.016001	0.535233
H	3.750639	-1.047128	-2.380941
H	3.881040	-2.864744	-0.712971
H	0.988499	0.886117	-3.173616
H	1.929106	1.885874	-2.082043
H	2.743219	0.859511	-3.250907
H	-1.562846	-3.032115	1.968645
H	-0.171755	-3.763111	1.181211
H	-1.348141	-2.864512	0.227505
H	-3.728101	1.727100	-1.683600
H	-4.717688	0.261940	-1.719831
H	-4.985883	1.494898	-0.484835
H	-4.391596	-1.551489	0.112727
H	-4.754646	-0.297123	1.297298
H	-3.267214	-1.226260	1.439884
H	1.471456	3.142136	0.864732
H	2.180521	1.571859	0.452584

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	1.791122
O2	C11	1.430490
O2	C8	1.390758
O3	C13	1.218389
N4	C13	1.357524
N4	C5	1.429457
N4	C8	1.459933
C5	C7	1.404402
C5	C6	1.395735
C6	C10	1.396654
C6	C9	1.505383
C7	C15	1.499853
C7	C12	1.387581
C8	H20	1.090090
C8	H21	1.091719
C9	H22	1.092282
C9	C16	1.526569
C9	H23	1.088325
C10	H24	1.083816
C10	C14	1.381336
C11	C17	1.520005
C11	H25	1.094881
C11	C18	1.515192
C12	C14	1.388189
C12	H26	1.083184
C13	C19	1.518825
C14	H27	1.082643
C15	H29	1.092274
C15	H28	1.091538
C15	H30	1.089035
C16	H31	1.090894
C16	H33	1.089878
C16	H32	1.090809
C17	H36	1.090854
C17	H34	1.091317
C17	H35	1.092001
C18	H37	1.092061
C18	H38	1.090348
C18	H39	1.090849
C19	H40	1.087429
C19	H41	1.085995

Solvation input


CPCM Dielectric	-0.02378829Eh
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	-1250.36994064	Eh
Nuclear Repulsion	1711.58387582	Eh
Electronic Energy	-2961.95381646	Eh
One Electron Energy	-5111.04851917	Eh
Two Electron Energy	2149.09470271	Eh
Potential Energy	-2496.40406903	Eh
Kinetic Energy	1246.03412839	Eh
Virial Ratio	2.00347969
Dispersion correction	-0.024407842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.43432	16.47596	1.04164
y	-10.62204	9.99250	-0.62954
z	-10.02061	9.00221	-1.01840
μ [Debye]			4.03376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36994064	Eh
Final Single Point Energy	-1250.39434848
CPCM Dielectric	-0.02378829	Eh
Nuclear Repulsion	1711.58387582	Eh
Dispersion correction	-0.024407842	Eh

Report data

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