pretilachlor_CONF502_gas

Title:	pretilachlor_CONF502_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366543
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_CONF502_gas
Cl	-2.188254	-2.220982	1.736530
O	2.722477	0.142053	-0.995064
O	1.049733	-2.460274	0.598733
N	-0.036781	-0.682330	-0.302208
C	-0.978501	0.380015	-0.169086
C	-2.254104	0.231994	-0.731668
C	-0.610217	1.568579	0.480011
C	0.631708	-0.829391	-1.586536
C	-2.696642	-1.011928	-1.457070
C	0.749483	1.785768	1.097891
C	1.654349	0.247487	-1.886061
C	-3.155039	1.284881	-0.623152
C	-1.544157	2.596745	0.559680
C	0.230127	-1.576296	0.694851
C	-2.807602	2.460913	0.015343
C	-2.917651	-0.777016	-2.950622
C	0.704461	2.107478	2.590705
C	3.706406	1.125615	-1.171628
C	-0.594657	-1.444917	1.966871
C	4.767436	0.967461	-0.101116
C	5.451990	-0.392080	-0.123441
H	1.109127	-1.807272	-1.612299
H	-0.117431	-0.808919	-2.381253
H	-3.630328	-1.358733	-1.008435
H	-1.986573	-1.824010	-1.309593
H	1.395315	0.927516	0.928666
H	1.232907	2.619436	0.578410
H	1.988410	0.114531	-2.927170
H	1.186146	1.242893	-1.833899
H	-4.148990	1.174525	-1.040576
H	-1.272284	3.522503	1.052486
H	-3.521362	3.270987	0.089835
H	-2.008767	-0.431756	-3.444859
H	-3.686315	-0.025398	-3.131707
H	-3.234099	-1.696686	-3.442919
H	1.713665	2.239089	2.981139
H	0.233443	1.309853	3.165786
H	0.152407	3.024074	2.798419
H	4.164532	1.039714	-2.169923
H	3.263586	2.132161	-1.114378
H	-0.777653	-0.419175	2.275049
H	-0.079272	-1.979459	2.760380
H	5.504987	1.761718	-0.244137
H	4.315485	1.142960	0.879281
H	4.742681	-1.196942	0.062624
H	6.229556	-0.448988	0.638513
H	5.924478	-0.580438	-1.089274

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	1.787424
O2	C11	1.394951
O2	C18	1.402386
O3	C14	1.209301
N4	C14	1.365482
N4	C5	1.425880
N4	C8	1.455336
C5	C6	1.401988
C5	C7	1.403440
C6	C12	1.389975
C6	C9	1.506449
C7	C13	1.391300
C7	C10	1.509215
C8	C11	1.514984
C8	H22	1.088505
C8	H23	1.092339
C9	H25	1.088772
C9	C16	1.527981
C9	H24	1.092390
C10	H27	1.094788
C10	C17	1.527749
C10	H26	1.087351
C11	H28	1.101445
C11	H29	1.101257
C12	C15	1.382548
C12	H30	1.083679
C13	C15	1.382406
C13	H31	1.083421
C14	C19	1.521698
C15	H32	1.082230
C16	H35	1.090087
C16	H33	1.090663
C16	H34	1.090214
C17	H37	1.090313
C17	H36	1.090070
C17	H38	1.089980
C18	C20	1.515517
C18	H39	1.101749
C18	H40	1.101137
C19	H41	1.086558
C19	H42	1.086744
C20	H43	1.093289
C20	H44	1.093727
C20	C21	1.522322
C21	H45	1.088826
C21	H46	1.090147
C21	H47	1.091585

Total SCF energy

	Value	Units
Total Energy	-1328.97237526	Eh
Nuclear Repulsion	1988.57788917	Eh
Electronic Energy	-3317.55026443	Eh
One Electron Energy	-5768.35971796	Eh
Two Electron Energy	2450.80945353	Eh
Potential Energy	-2653.26597500	Eh
Kinetic Energy	1324.29359974	Eh
Virial Ratio	2.00353303
Dispersion correction	-0.027510960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.14925	-20.31898	-0.16973
y	15.64504	-14.01680	1.62824
z	-10.46903	9.90657	-0.56245
μ [Debye]			4.39982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97237526	Eh
Final Single Point Energy	-1328.99988622
Nuclear Repulsion	1988.57788917	Eh
Dispersion correction	-0.027510960	Eh

Report data

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