alachlor_CONF28_water

Title:	alachlor_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369048
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_CONF28_water
Cl	-1.815903	2.238856	-1.301153
O	2.728135	0.034771	0.971611
O	1.596403	2.505901	-0.585738
N	0.623324	0.620668	0.192183
C	-0.279861	-0.471240	0.007072
C	0.038532	-1.495439	-0.893924
C	-1.461778	-0.497072	0.758234
C	1.312696	-1.534868	-1.697583
C	-1.820938	0.563861	1.764705
C	-0.869047	-2.540453	-1.048637
C	-2.334375	-1.565631	0.578270
C	-2.046405	-2.577935	-0.321693
C	1.495652	0.600625	1.336727
C	0.752057	1.632984	-0.702477
C	2.240773	-2.661108	-1.251655
C	-1.774949	0.042177	3.198701
C	-0.216979	1.669031	-1.868084
C	3.659520	0.078301	2.030302
H	1.058155	-1.676830	-2.750540
H	1.851438	-0.590442	-1.643908
H	-2.830340	0.921038	1.548912
H	-1.168405	1.431000	1.669719
H	-0.645781	-3.333242	-1.752739
H	-3.257852	-1.594844	1.144484
H	1.018918	0.006827	2.122479
H	1.626902	1.617877	1.720767
H	-2.742264	-3.395461	-0.459087
H	2.506867	-2.562490	-0.199444
H	3.163422	-2.648412	-1.832454
H	1.777840	-3.638686	-1.388176
H	-2.472803	-0.782582	3.346423
H	-2.043484	0.831019	3.901922
H	-0.779360	-0.315531	3.464150
H	-0.356700	0.705678	-2.350983
H	0.146272	2.382859	-2.602245
H	3.929504	1.107566	2.291762
H	4.557634	-0.443879	1.704791
H	3.281261	-0.414814	2.932514

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	1.789600
O2	C13	1.404462
O2	C18	1.410744
O3	C14	1.220054
N4	C13	1.439215
N4	C14	1.357119
N4	C5	1.429081
C5	C7	1.400657
C5	C6	1.400768
C6	C10	1.392728
C6	C8	1.506956
C7	C11	1.391270
C7	C9	1.505841
C8	H20	1.088607
C8	H19	1.092549
C8	C15	1.525974
C9	H22	1.089381
C9	C16	1.526635
C9	H21	1.092261
C10	C12	1.384205
C10	H23	1.083569
C11	C12	1.384781
C11	H24	1.083633
C12	H27	1.082333
C13	H25	1.094202
C13	H26	1.095224
C14	C17	1.516235
C15	H30	1.090231
C15	H28	1.089807
C15	H29	1.090307
C16	H33	1.090695
C16	H32	1.090368
C16	H31	1.090435
C17	H35	1.086505
C17	H34	1.086629
C18	H36	1.095737
C18	H38	1.095550
C18	H37	1.088686

Solvation input


CPCM Dielectric	-0.03143192Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1211.03190002	Eh
Nuclear Repulsion	1570.26629931	Eh
Electronic Energy	-2781.29819933	Eh
One Electron Energy	-4776.61825711	Eh
Two Electron Energy	1995.32005778	Eh
Potential Energy	-2417.97383141	Eh
Kinetic Energy	1206.94193139	Eh
Virial Ratio	2.00338870
Dispersion correction	-0.021312327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.16880	-10.66302	-0.49421
y	-15.30593	13.59290	-1.71303
z	12.18312	-11.50106	0.68206
μ [Debye]			4.85206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03190002	Eh
Final Single Point Energy	-1211.05321235
CPCM Dielectric	-0.03143192	Eh
Nuclear Repulsion	1570.26629931	Eh
Dispersion correction	-0.021312327	Eh

Report data

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