pretilachlor_CONF1394_octanol

Title:	pretilachlor_CONF1394_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366419
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF1394_octanol
Cl	-1.204347	-2.982091	2.537959
O	2.393423	0.582641	-1.497572
O	1.098642	-1.319269	2.052027
N	0.206665	0.241142	0.688030
C	-0.972583	0.856646	0.161076
C	-1.451395	0.461668	-1.099910
C	-1.622644	1.837052	0.917822
C	1.465862	0.991709	0.675720
C	-0.743793	-0.610529	-1.889509
C	-1.147695	2.280276	2.276514
C	2.602725	0.381417	-0.120010
C	-2.596614	1.081841	-1.586394
C	-2.765501	2.434183	0.388397
C	0.128695	-0.851079	1.487325
C	-3.247526	2.062549	-0.851488
C	-1.395489	-1.003178	-3.205172
C	-0.503419	3.664047	2.253552
C	3.370620	-0.014885	-2.323882
C	-1.266134	-1.435300	1.665438
C	3.192169	-1.513616	-2.513140
C	4.227259	-2.073457	-3.477404
H	1.251993	1.985862	0.283414
H	1.810664	1.127450	1.703803
H	-0.636934	-1.507864	-1.272848
H	0.277109	-0.278294	-2.081816
H	-2.007394	2.305592	2.950898
H	-0.449730	1.562910	2.709078
H	3.527139	0.884530	0.198556
H	2.720485	-0.677807	0.126122
H	-2.997065	0.800589	-2.551065
H	-3.285302	3.189214	0.966821
H	-4.139922	2.529372	-1.248975
H	-2.404402	-1.395032	-3.067660
H	-0.806619	-1.785406	-3.685554
H	-1.451844	-0.167519	-3.904334
H	-1.201540	4.422591	1.896854
H	0.373898	3.692119	1.606732
H	-0.185544	3.954294	3.255909
H	3.295244	0.484099	-3.294252
H	4.378680	0.195110	-1.937688
H	-1.768394	-1.609150	0.715924
H	-1.883989	-0.748963	2.245942
H	3.270848	-2.033394	-1.554654
H	2.186969	-1.711896	-2.896373
H	4.147664	-1.610241	-4.462865
H	4.100641	-3.148217	-3.609882
H	5.244310	-1.906830	-3.116802

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	1.776984
O2	C18	1.412352
O2	C11	1.407827
O3	C14	1.216095
N4	C8	1.465974
N4	C14	1.355691
N4	C5	1.430787
C5	C7	1.398728
C5	C6	1.405473
C6	C9	1.507904
C6	C12	1.390255
C7	C10	1.506011
C7	C13	1.393908
C8	H22	1.089947
C8	H23	1.092826
C8	C11	1.515949
C9	H24	1.094029
C9	C16	1.519819
C9	H25	1.090689
C10	H27	1.090358
C10	C17	1.526578
C10	H26	1.092940
C11	H28	1.099613
C11	H29	1.093802
C12	H30	1.081690
C12	C15	1.387646
C13	C15	1.381222
C13	H31	1.083900
C14	C19	1.522690
C15	H32	1.082724
C16	H34	1.090603
C16	H35	1.091022
C16	H33	1.091038
C17	H36	1.090869
C17	H37	1.090344
C17	H38	1.090875
C18	H39	1.093748
C18	H40	1.099740
C18	C20	1.521137
C19	H42	1.090774
C19	H41	1.088148
C20	H43	1.093186
C20	H44	1.093896
C20	C21	1.521394
C21	H45	1.091805
C21	H47	1.091875
C21	H46	1.090271

Solvation input


CPCM Dielectric	-0.02701130Eh
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	-1328.99704835	Eh
Nuclear Repulsion	1941.43896990	Eh
Electronic Energy	-3270.43601824	Eh
One Electron Energy	-5674.21346364	Eh
Two Electron Energy	2403.77744540	Eh
Potential Energy	-2653.22383071	Eh
Kinetic Energy	1324.22678236	Eh
Virial Ratio	2.00360230
Dispersion correction	-0.025694791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.44636	-14.93757	-0.49121
y	12.22640	-10.59895	1.62746
z	-22.27957	21.10456	-1.17501
μ [Debye]			5.25270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99704835	Eh
Final Single Point Energy	-1329.02274314
CPCM Dielectric	-0.0270113	Eh
Nuclear Repulsion	1941.4389699	Eh
Dispersion correction	-0.025694791	Eh

Report data

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