alachlor_CONF84_gas

Title:	alachlor_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369080
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_CONF84_gas
Cl	-0.631688	2.850854	-2.525543
O	2.572355	-0.119353	1.219874
O	1.119174	2.535616	-0.246259
N	0.460008	0.495060	0.491673
C	-0.361583	-0.659951	0.329030
C	0.068668	-1.724537	-0.474081
C	-1.584637	-0.712019	1.012217
C	1.357643	-1.701780	-1.257342
C	-2.081694	0.411544	1.884608
C	-0.742359	-2.853191	-0.553867
C	-2.368037	-1.853195	0.889818
C	-1.947817	-2.922414	0.119738
C	1.384463	0.516802	1.587909
C	0.421576	1.564323	-0.371734
C	1.159140	-1.944144	-2.752060
C	-1.997682	0.083207	3.374731
C	-0.605439	1.421405	-1.489753
C	3.533320	-0.097102	2.236525
H	1.885405	-0.762797	-1.110428
H	2.022373	-2.469858	-0.853085
H	-3.123826	0.618561	1.628043
H	-1.534292	1.333127	1.687358
H	-0.421085	-3.694968	-1.154825
H	-3.319843	-1.900720	1.405767
H	0.919987	-0.001990	2.437297
H	1.566633	1.556900	1.878934
H	-2.562781	-3.809297	0.040065
H	0.508545	-1.192474	-3.201440
H	0.719812	-2.919207	-2.962249
H	2.115796	-1.900389	-3.272405
H	-2.583234	-0.802469	3.621258
H	-2.375666	0.910402	3.975466
H	-0.970766	-0.110263	3.684896
H	-1.604266	1.271719	-1.078751
H	-0.381733	0.551763	-2.106989
H	4.423885	-0.597923	1.861223
H	3.198313	-0.623949	3.139648
H	3.809097	0.924989	2.524500

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	1.765467
O2	C13	1.396864
O2	C18	1.399117
O3	C14	1.202413
N4	C14	1.374872
N4	C13	1.434163
N4	C5	1.426715
C5	C6	1.401230
C5	C7	1.401898
C6	C8	1.508467
C6	C10	1.392117
C7	C11	1.389597
C7	C9	1.506826
C8	H19	1.087109
C8	H20	1.093267
C8	C15	1.527195
C9	H21	1.093033
C9	C16	1.528179
C9	H22	1.089895
C10	H23	1.083031
C10	C12	1.382630
C11	H24	1.083696
C11	C12	1.383054
C12	H27	1.082169
C13	H26	1.095301
C13	H25	1.098337
C14	C17	1.524845
C15	H30	1.089892
C15	H28	1.090974
C15	H29	1.089925
C16	H33	1.090041
C16	H32	1.089957
C16	H31	1.089986
C17	H35	1.089634
C17	H34	1.090405
C18	H38	1.097111
C18	H37	1.097920
C18	H36	1.088476

Total SCF energy

	Value	Units
Total Energy	-1211.01822811	Eh
Nuclear Repulsion	1540.04867781	Eh
Electronic Energy	-2751.06690593	Eh
One Electron Energy	-4715.44007781	Eh
Two Electron Energy	1964.37317188	Eh
Potential Energy	-2418.00570795	Eh
Kinetic Energy	1206.98747984	Eh
Virial Ratio	2.00333951
Dispersion correction	-0.020217118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.04236	-3.50990	-0.46755
y	-17.02867	15.38786	-1.64081
z	14.82331	-13.75229	1.07101
μ [Debye]			5.12028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.01822811	Eh
Final Single Point Energy	-1211.03844523
Nuclear Repulsion	1540.04867781	Eh
Dispersion correction	-0.020217118	Eh

Report data

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