aclonifen_CONF1_octanol

Title:	aclonifen_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375343
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H9ClN2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
aclonifen_CONF1_octanol
Cl	-0.475107	-2.760348	-0.372623
O	1.500648	-0.858475	0.283927
O	-4.549189	0.718881	-0.093051
O	-3.635072	2.588269	0.346819
N	-3.105049	-1.464740	-0.382606
N	-3.560979	1.395031	0.141168
C	0.293422	-0.273085	0.240414
C	-2.114750	-0.617992	-0.093286
C	-2.279090	0.770276	0.170045
C	-0.780950	-1.090472	-0.050744
C	0.091576	1.085886	0.513522
C	-1.181087	1.582090	0.471542
C	2.644965	-0.123190	0.070842
C	2.798462	0.645629	-1.073930
C	3.662997	-0.240125	1.002164
C	3.994463	1.318238	-1.274776
C	4.859060	0.428527	0.780710
C	5.027145	1.211475	-0.352416
H	0.918346	1.734083	0.766063
H	-1.337016	2.629098	0.684800
H	2.000965	0.717767	-1.803349
H	3.523902	-0.850758	1.885316
H	-2.917077	-2.437722	-0.551936
H	-4.057108	-1.147512	-0.417791
H	4.119781	1.922319	-2.163908
H	5.660068	0.337160	1.502679
H	5.959811	1.734132	-0.518823

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	C10	1.727898
O2	C7	1.342375
O2	C13	1.376775
O3	N6	1.220080
O4	N6	1.213095
N5	H23	1.005336
N5	H24	1.004135
N5	C8	1.334684
N6	C9	1.426321
C7	C10	1.381003
C7	C11	1.400761
C8	C10	1.415652
C8	C9	1.422547
C9	C12	1.398411
C11	C12	1.366621
C11	H19	1.080502
C12	H20	1.079823
C13	C14	1.387497
C13	C15	1.384711
C14	C16	1.386781
C14	H21	1.083170
C15	H22	1.082671
C15	C17	1.388058
C16	H25	1.082208
C16	C18	1.388733
C17	H26	1.082220
C17	C18	1.387528
C18	H27	1.082002

Solvation input


CPCM Dielectric	-0.02036673Eh
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	-1258.07292637	Eh
Nuclear Repulsion	1370.61230353	Eh
Electronic Energy	-2628.68522990	Eh
One Electron Energy	-4443.44030963	Eh
Two Electron Energy	1814.75507973	Eh
Potential Energy	-2512.30989266	Eh
Kinetic Energy	1254.23696629	Eh
Virial Ratio	2.00305840
Dispersion correction	-0.011315229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.48327	-11.58262	1.90065
y	8.05387	-8.69142	-0.63755
z	0.02958	-0.19900	-0.16943
μ [Debye]			5.11378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1258.07292637	Eh
Final Single Point Energy	-1258.0842416
CPCM Dielectric	-0.02036673	Eh
Nuclear Repulsion	1370.61230353	Eh
Dispersion correction	-0.011315229	Eh

Report data

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