alachlor_CONF19_octanol

Title:	alachlor_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369070
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
alachlor_CONF19_octanol
Cl	-1.549900	2.525464	-1.197623
O	2.652881	-0.371247	1.594625
O	1.537299	2.441433	-0.233495
N	0.719816	0.445125	0.463499
C	-0.141899	-0.678661	0.272980
C	0.268172	-1.743889	-0.538070
C	-1.357963	-0.711161	0.972758
C	1.546134	-1.735978	-1.336928
C	-1.803138	0.422869	1.863007
C	-0.562790	-2.858213	-0.628425
C	-2.153972	-1.845820	0.851933
C	-1.759833	-2.913235	0.062065
C	1.520293	0.434934	1.680617
C	0.790702	1.492966	-0.396234
C	1.305697	-1.820339	-2.841796
C	-3.271235	0.801769	1.705951
C	-0.147982	1.478247	-1.588304
C	3.761717	0.225736	0.955170
H	2.134451	-0.845551	-1.127316
H	2.160870	-2.584718	-1.025615
H	-1.195405	1.308520	1.681504
H	-1.615560	0.145013	2.905226
H	-0.259928	-3.697340	-1.243578
H	-3.093032	-1.902622	1.387740
H	0.905851	0.016469	2.477488
H	1.769544	1.465194	1.946433
H	-2.388803	-3.791292	-0.012793
H	0.785503	-2.736602	-3.123016
H	2.255228	-1.806760	-3.378766
H	0.712129	-0.978223	-3.200916
H	-3.509427	1.047286	0.670889
H	-3.497133	1.677878	2.314955
H	-3.945542	0.007744	2.026519
H	-0.536059	0.502399	-1.860195
H	0.361524	1.913189	-2.445389
H	4.057140	1.160824	1.444729
H	3.586603	0.433448	-0.105206
H	4.592141	-0.477638	1.025651

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	C17	1.792950
O2	C18	1.412377
O2	C13	1.392867
O3	C14	1.217982
N4	C14	1.357253
N4	C13	1.456792
N4	C5	1.428896
C5	C7	1.403409
C5	C6	1.400240
C6	C10	1.392975
C6	C8	1.507124
C7	C11	1.391287
C7	C9	1.508890
C8	H19	1.087619
C8	H20	1.093241
C8	C15	1.526288
C9	H21	1.089339
C9	H22	1.094810
C9	C16	1.524316
C10	C12	1.383010
C10	H23	1.083639
C11	C12	1.385140
C11	H24	1.082658
C12	H27	1.082678
C13	H25	1.089796
C13	H26	1.092804
C14	C17	1.517358
C15	H29	1.090931
C15	H30	1.091077
C15	H28	1.090516
C16	H33	1.089922
C16	H32	1.090634
C16	H31	1.090123
C17	H35	1.087826
C17	H34	1.084808
C18	H36	1.096053
C18	H37	1.094626
C18	H38	1.090553

Solvation input


CPCM Dielectric	-0.02481577Eh
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	-1211.04034302	Eh
Nuclear Repulsion	1570.12630968	Eh
Electronic Energy	-2781.16665270	Eh
One Electron Energy	-4775.75396061	Eh
Two Electron Energy	1994.58730792	Eh
Potential Energy	-2417.96336321	Eh
Kinetic Energy	1206.92302020	Eh
Virial Ratio	2.00341142
Dispersion correction	-0.022149361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.13399	-5.35253	-0.21854
y	-12.33289	10.75879	-1.57410
z	2.05699	-2.25819	-0.20119
μ [Debye]			4.07166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04034302	Eh
Final Single Point Energy	-1211.06249238
CPCM Dielectric	-0.02481577	Eh
Nuclear Repulsion	1570.12630968	Eh
Dispersion correction	-0.022149361	Eh

Report data

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