pretilachlor_CONF42_gas

Title:	pretilachlor_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366553
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_CONF42_gas
Cl	-2.300432	-1.414145	2.726597
O	2.227556	0.351646	-0.827490
O	-0.362250	-3.577224	0.901402
N	0.035879	-1.425391	0.307460
C	-0.449610	-0.093284	0.143018
C	-1.142557	0.244905	-1.027889
C	-0.214061	0.852700	1.145721
C	1.447570	-1.715446	0.069727
C	-1.456334	-0.762156	-2.108659
C	0.532996	0.539533	2.414360
C	2.042083	-1.000035	-1.124529
C	-1.601392	1.550424	-1.171179
C	-0.685730	2.146279	0.957854
C	-0.757767	-2.441791	0.752710
C	-1.373194	2.497670	-0.189422
C	-1.072820	-0.313506	-3.515652
C	1.893596	1.230876	2.486109
C	2.527719	1.164861	-1.928075
C	-2.203567	-2.098350	1.079474
C	2.524968	2.614198	-1.486993
C	2.810739	3.559091	-2.644896
H	2.042357	-1.483974	0.959336
H	1.535247	-2.788520	-0.091123
H	-2.530652	-0.975503	-2.090956
H	-0.965537	-1.711624	-1.897617
H	-0.079567	0.859614	3.260639
H	0.656385	-0.535368	2.537927
H	2.999764	-1.485901	-1.365247
H	1.396340	-1.134203	-2.004114
H	-2.155376	1.828386	-2.059323
H	-0.520085	2.886132	1.732166
H	-1.742201	3.507446	-0.314452
H	-0.005989	-0.100645	-3.586949
H	-1.605301	0.585409	-3.824316
H	-1.305609	-1.093318	-4.240645
H	2.530741	0.939867	1.653770
H	2.402768	0.978103	3.416256
H	1.791325	2.316138	2.452898
H	3.505036	0.898519	-2.360803
H	1.781948	1.024015	-2.725662
H	-2.776960	-3.021470	1.073031
H	-2.657851	-1.379986	0.402430
H	1.551369	2.841913	-1.046573
H	3.268244	2.753037	-0.697811
H	2.807925	4.597220	-2.314307
H	2.059884	3.465700	-3.431249
H	3.785476	3.363593	-3.095182

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	1.786206
O2	C11	1.396307
O2	C18	1.400965
O3	C14	1.211508
N4	C8	1.460658
N4	C14	1.364255
N4	C5	1.427323
C5	C7	1.398493
C5	C6	1.401988
C6	C12	1.391201
C6	C9	1.510196
C7	C13	1.389645
C7	C10	1.505195
C8	H23	1.088599
C8	H22	1.094877
C8	C11	1.513772
C9	H24	1.095440
C9	C16	1.525778
C9	H25	1.089454
C10	H27	1.088993
C10	C17	1.527853
C10	H26	1.092645
C11	H29	1.099388
C11	H28	1.100529
C12	C15	1.383183
C12	H30	1.083033
C13	C15	1.382868
C13	H31	1.083688
C14	C19	1.521533
C15	H32	1.082334
C16	H33	1.090193
C16	H35	1.089914
C16	H34	1.089430
C17	H37	1.090103
C17	H38	1.090576
C17	H36	1.087855
C18	C20	1.514971
C18	H40	1.100980
C18	H39	1.101517
C19	H42	1.086651
C19	H41	1.086725
C20	H44	1.092952
C20	H43	1.092574
C20	C21	1.521587
C21	H45	1.089499
C21	H47	1.091370
C21	H46	1.091264

Total SCF energy

	Value	Units
Total Energy	-1328.96979013	Eh
Nuclear Repulsion	2030.89045727	Eh
Electronic Energy	-3359.86024740	Eh
One Electron Energy	-5852.94475597	Eh
Two Electron Energy	2493.08450857	Eh
Potential Energy	-2653.27882165	Eh
Kinetic Energy	1324.30903152	Eh
Virial Ratio	2.00351939
Dispersion correction	-0.030109393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.74190	-19.55715	0.18475
y	18.55709	-17.40160	1.15549
z	-22.72810	21.44691	-1.28119
μ [Debye]			4.41039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96979013	Eh
Final Single Point Energy	-1328.99989952
Nuclear Repulsion	2030.89045727	Eh
Dispersion correction	-0.030109393	Eh

Report data

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