pretilachlor_CONF187_gas

Title:	pretilachlor_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366603
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_CONF187_gas
Cl	-2.862633	-2.222428	1.412211
O	2.595171	0.261460	-0.929424
O	0.407749	-2.967714	0.734465
N	-0.138093	-0.931952	-0.073193
C	-0.928066	0.252136	0.006914
C	-2.077993	0.356741	-0.785342
C	-0.549180	1.283690	0.875860
C	0.693402	-1.164453	-1.249205
C	-2.517373	-0.716447	-1.745931
C	0.679943	1.200065	1.745297
C	2.190419	-1.078278	-1.020140
C	-2.848610	1.509446	-0.687722
C	-1.359961	2.411636	0.952998
C	-0.237635	-1.945766	0.829592
C	-2.499655	2.528502	0.178381
C	-2.329915	-0.308389	-3.206304
C	1.558023	2.444073	1.668200
C	3.975659	0.391863	-0.709502
C	-1.226012	-1.772398	1.971708
C	4.407994	1.829567	-0.916750
C	5.896270	2.009598	-0.651930
H	0.469710	-2.155322	-1.649751
H	0.411335	-0.434709	-2.007404
H	-3.573890	-0.928533	-1.566577
H	-1.996615	-1.653413	-1.553167
H	0.376099	1.038015	2.785374
H	1.278982	0.336045	1.466794
H	2.472302	-1.650030	-0.127900
H	2.684049	-1.568182	-1.873879
H	-3.746994	1.595924	-1.287529
H	-1.095494	3.212462	1.631769
H	-3.118738	3.412711	0.255453
H	-2.648457	-1.107593	-3.875804
H	-1.287442	-0.082439	-3.430846
H	-2.911937	0.580277	-3.451312
H	1.068436	3.326892	2.078527
H	1.821129	2.657393	0.633956
H	2.480421	2.295179	2.230036
H	4.239884	0.061015	0.307205
H	4.538901	-0.255643	-1.400258
H	-1.283182	-0.760467	2.363272
H	-0.949009	-2.459219	2.767065
H	4.170214	2.131779	-1.939413
H	3.834891	2.483381	-0.256730
H	6.154669	1.743640	0.374435
H	6.202642	3.043496	-0.807434
H	6.500564	1.387166	-1.314117

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	1.787202
O2	C11	1.402480
O2	C18	1.403965
O3	C14	1.212414
N4	C14	1.361157
N4	C5	1.425671
N4	C8	1.458919
C5	C6	1.400337
C5	C7	1.400973
C6	C12	1.390003
C6	C9	1.505828
C7	C13	1.391251
C7	C10	1.507865
C8	C11	1.516891
C8	H23	1.089474
C8	H22	1.091923
C9	C16	1.527855
C9	H25	1.089152
C9	H24	1.092418
C10	C17	1.524639
C10	H27	1.087631
C10	H26	1.095601
C11	H28	1.096563
C11	H29	1.101157
C12	C15	1.382165
C12	H30	1.083670
C13	C15	1.382965
C13	H31	1.082587
C14	C19	1.520321
C15	H32	1.082141
C16	H34	1.090056
C16	H33	1.090150
C16	H35	1.090186
C17	H37	1.088297
C17	H36	1.089694
C17	H38	1.090251
C18	H39	1.101348
C18	H40	1.101658
C18	C20	1.515539
C19	H42	1.086760
C19	H41	1.086552
C20	H44	1.091580
C20	C21	1.522336
C20	H43	1.092571
C21	H46	1.089491
C21	H47	1.091368
C21	H45	1.091297

Total SCF energy

	Value	Units
Total Energy	-1328.97298507	Eh
Nuclear Repulsion	1968.44302171	Eh
Electronic Energy	-3297.41600678	Eh
One Electron Energy	-5728.09916018	Eh
Two Electron Energy	2430.68315340	Eh
Potential Energy	-2653.27374816	Eh
Kinetic Energy	1324.30076309	Eh
Virial Ratio	2.00352807
Dispersion correction	-0.026963873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.00395	-27.59620	0.40774
y	18.76653	-17.60312	1.16341
z	-11.19041	10.97406	-0.21635
μ [Debye]			3.18139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97298507	Eh
Final Single Point Energy	-1328.99994894
Nuclear Repulsion	1968.44302171	Eh
Dispersion correction	-0.026963873	Eh

Report data

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