pretilachlor_CONF539_gas

Title:	pretilachlor_CONF539_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366535
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_CONF539_gas
Cl	-2.275587	-1.391356	2.800028
O	3.259488	-0.149381	-1.066052
O	0.629801	-2.561676	1.272193
N	-0.041779	-0.556724	0.478599
C	-1.089540	0.357351	0.164084
C	-1.818861	0.209059	-1.022188
C	-1.364328	1.404059	1.054315
C	1.339587	-0.127210	0.296493
C	-1.554411	-0.884121	-2.026410
C	-0.595713	1.616021	2.331546
C	1.979893	-0.703706	-0.956646
C	-2.846911	1.108986	-1.285962
C	-2.388835	2.289292	0.742246
C	-0.266551	-1.788711	1.014822
C	-3.132629	2.143007	-0.414725
C	-1.090524	-0.344051	-3.377487
C	0.292231	2.858556	2.287201
C	4.001054	-0.663566	-2.140326
C	-1.710995	-2.172872	1.296984
C	5.331784	0.056889	-2.225893
C	5.197208	1.545885	-2.511302
H	1.345297	0.960359	0.229011
H	1.929458	-0.409017	1.170139
H	-2.471348	-1.463163	-2.171063
H	-0.811273	-1.588040	-1.653361
H	-1.310586	1.715617	3.151628
H	0.006816	0.742192	2.574538
H	2.021554	-1.798143	-0.885065
H	1.369141	-0.454898	-1.837064
H	-3.433535	0.992090	-2.189430
H	-2.618581	3.093533	1.431157
H	-3.938980	2.830498	-0.634006
H	-0.173490	0.236069	-3.275716
H	-1.837483	0.307036	-3.831159
H	-0.896996	-1.160106	-4.073728
H	-0.290990	3.763519	2.115942
H	1.034844	2.795625	1.491732
H	0.826438	2.983077	3.229157
H	4.164737	-1.743827	-2.012765
H	3.450932	-0.537366	-3.086726
H	-1.747905	-3.247912	1.450979
H	-2.401229	-1.894084	0.504477
H	5.884943	-0.099951	-1.296520
H	5.917624	-0.421155	-3.015247
H	4.670668	1.721268	-3.451268
H	6.175108	2.020632	-2.590570
H	4.644328	2.053347	-1.722580

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	1.785685
O2	C11	1.398788
O2	C18	1.402986
O3	C14	1.211264
N4	C8	1.458018
N4	C14	1.362296
N4	C5	1.425572
C5	C7	1.401291
C5	C6	1.400407
C6	C9	1.507792
C6	C12	1.391522
C7	C13	1.389474
C7	C10	1.505661
C8	H22	1.089676
C8	H23	1.091155
C8	C11	1.520755
C9	C16	1.527179
C9	H24	1.094069
C9	H25	1.089459
C10	H26	1.092473
C10	C17	1.527843
C10	H27	1.088882
C11	H28	1.097566
C11	H29	1.100027
C12	C15	1.381987
C12	H30	1.083534
C13	H31	1.083598
C13	C15	1.383189
C14	C19	1.521057
C15	H32	1.082095
C16	H33	1.089884
C16	H34	1.089807
C16	H35	1.090023
C17	H38	1.090029
C17	H37	1.090048
C17	H36	1.090153
C18	H39	1.100013
C18	H40	1.101923
C18	C20	1.515658
C19	H41	1.086641
C19	H42	1.087296
C20	H43	1.092848
C20	C21	1.522064
C20	H44	1.093076
C21	H46	1.089934
C21	H47	1.088704
C21	H45	1.091577

Total SCF energy

	Value	Units
Total Energy	-1328.97313362	Eh
Nuclear Repulsion	1939.63545825	Eh
Electronic Energy	-3268.60859187	Eh
One Electron Energy	-5670.24463446	Eh
Two Electron Energy	2401.63604259	Eh
Potential Energy	-2653.27377967	Eh
Kinetic Energy	1324.30064605	Eh
Virial Ratio	2.00352827
Dispersion correction	-0.025657156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.84437	-23.40069	-0.55632
y	12.96679	-12.28966	0.67713
z	-23.41634	22.23993	-1.17641
μ [Debye]			3.72869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97313362	Eh
Final Single Point Energy	-1328.99879077
Nuclear Repulsion	1939.63545825	Eh
Dispersion correction	-0.025657156	Eh

Report data

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