alachlor_CONF8_gas

Title:	alachlor_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369082
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
alachlor_CONF8_gas
Cl	-1.647942	2.384057	-1.304106
O	2.568397	-0.166553	1.634913
O	1.588637	2.498902	-0.308386
N	0.651677	0.552516	0.382367
C	-0.253562	-0.524847	0.138146
C	0.158048	-1.593313	-0.675718
C	-1.518143	-0.501072	0.729226
C	1.544528	-1.607016	-1.272215
C	-1.980161	0.597823	1.649588
C	-0.740885	-2.624562	-0.907950
C	-2.385943	-1.560605	0.472288
C	-2.006514	-2.608245	-0.340527
C	1.384402	0.558711	1.640027
C	0.803195	1.596291	-0.488146
C	1.870934	-2.794114	-2.163597
C	-2.121253	0.129050	3.097097
C	-0.094733	1.605090	-1.716876
C	3.671172	0.473870	1.038491
H	1.707658	-0.690107	-1.847567
H	2.265791	-1.565751	-0.454768
H	-2.946073	0.965079	1.295633
H	-1.309601	1.454663	1.604394
H	-0.458304	-3.458051	-1.535992
H	-3.375899	-1.551325	0.912733
H	0.748680	0.083714	2.385850
H	1.551128	1.601122	1.928926
H	-2.694814	-3.420029	-0.536498
H	1.207455	-2.856324	-3.026927
H	1.809941	-3.738547	-1.622431
H	2.888491	-2.703979	-2.541951
H	-1.174298	-0.231836	3.499465
H	-2.839777	-0.685728	3.187635
H	-2.463563	0.944081	3.734762
H	-0.321094	0.618814	-2.113555
H	0.383131	2.210344	-2.482603
H	3.807212	1.492532	1.414683
H	3.591726	0.527364	-0.051115
H	4.553766	-0.112643	1.290325

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	C17	1.785953
O2	C18	1.407826
O2	C13	1.388481
O3	C14	1.209934
N4	C14	1.367559
N4	C13	1.455552
N4	C5	1.428220
C5	C7	1.396104
C5	C6	1.404784
C6	C10	1.387619
C6	C8	1.509412
C7	C9	1.506020
C7	C11	1.393450
C8	H20	1.090937
C8	C15	1.519969
C8	H19	1.094698
C9	H22	1.088976
C9	C16	1.528050
C9	H21	1.092313
C10	C12	1.387102
C10	H23	1.081200
C11	C12	1.379197
C11	H24	1.083555
C12	H27	1.082199
C13	H25	1.089044
C13	H26	1.094477
C14	C17	1.521884
C15	H29	1.090199
C15	H30	1.089357
C15	H28	1.090602
C16	H33	1.089985
C16	H31	1.090350
C16	H32	1.090109
C17	H35	1.086749
C17	H34	1.086892
C18	H36	1.094395
C18	H37	1.093807
C18	H38	1.089215

Total SCF energy

	Value	Units
Total Energy	-1211.02103642	Eh
Nuclear Repulsion	1570.66413598	Eh
Electronic Energy	-2781.68517240	Eh
One Electron Energy	-4776.66700200	Eh
Two Electron Energy	1994.98182959	Eh
Potential Energy	-2417.99993804	Eh
Kinetic Energy	1206.97890162	Eh
Virial Ratio	2.00334897
Dispersion correction	-0.021854381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.51120	-8.70530	-0.19410
y	-14.37067	13.36527	-1.00540
z	6.51200	-6.62850	-0.11650
μ [Debye]			2.61950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02103642	Eh
Final Single Point Energy	-1211.0428908
Nuclear Repulsion	1570.66413598	Eh
Dispersion correction	-0.021854381	Eh

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