alachlor_CONF81_gas

Title:	alachlor_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369081
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_CONF81_gas
Cl	-0.966828	3.108095	-2.213359
O	1.714119	0.634596	2.092322
O	1.313440	2.341193	-0.603290
N	0.672699	0.271130	0.054399
C	-0.300151	-0.770936	0.023542
C	-0.183721	-1.768060	-0.955065
C	-1.349627	-0.782638	0.949748
C	0.940537	-1.798819	-1.957255
C	-1.515598	0.258646	2.024715
C	-1.136652	-2.778835	-0.991683
C	-2.283156	-1.812199	0.873756
C	-2.180703	-2.803813	-0.084098
C	1.874460	0.090513	0.815011
C	0.490797	1.464631	-0.604762
C	2.007635	-2.834003	-1.603308
C	-1.215049	-0.295353	3.415507
C	-0.837306	1.573577	-1.348432
C	2.911187	0.669956	2.818418
H	0.528571	-2.038423	-2.940664
H	1.406641	-0.818270	-2.056414
H	-2.545195	0.626518	1.997242
H	-0.872800	1.118411	1.845565
H	-1.061616	-3.550248	-1.749147
H	-3.107524	-1.828242	1.576819
H	2.708499	0.570575	0.289630
H	2.079309	-0.986315	0.875179
H	-2.920243	-3.592393	-0.129556
H	2.463239	-2.624793	-0.635316
H	2.802325	-2.843453	-2.349211
H	1.584443	-3.837327	-1.552494
H	-1.866841	-1.132833	3.665281
H	-1.357377	0.475247	4.173106
H	-0.184444	-0.638241	3.476885
H	-1.671525	1.501538	-0.650425
H	-0.950928	0.760845	-2.065904
H	3.677144	1.275303	2.318887
H	3.328384	-0.330957	2.989779
H	2.696874	1.119156	3.786322

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	1.766245
O2	C13	1.397590
O2	C18	1.400513
O3	C14	1.202125
N4	C13	1.433661
N4	C14	1.375509
N4	C5	1.425935
C5	C6	1.401957
C5	C7	1.399784
C6	C8	1.506415
C6	C10	1.389635
C7	C11	1.391850
C7	C9	1.505780
C8	C15	1.528261
C8	H20	1.090212
C8	H19	1.092803
C9	H22	1.088338
C9	H21	1.093689
C9	C16	1.526940
C10	H23	1.083725
C10	C12	1.383610
C11	H24	1.083576
C11	C12	1.382490
C12	H27	1.082056
C13	H25	1.096406
C13	H26	1.097790
C14	C17	1.526031
C15	H28	1.090116
C15	H30	1.090107
C15	H29	1.089951
C16	H33	1.087881
C16	H32	1.089971
C16	H31	1.090226
C17	H35	1.090050
C17	H34	1.090103
C18	H36	1.096661
C18	H38	1.088370
C18	H37	1.097836

Total SCF energy

	Value	Units
Total Energy	-1211.01940746	Eh
Nuclear Repulsion	1541.80685684	Eh
Electronic Energy	-2752.82626429	Eh
One Electron Energy	-4718.99255236	Eh
Two Electron Energy	1966.16628807	Eh
Potential Energy	-2418.00982005	Eh
Kinetic Energy	1206.99041260	Eh
Virial Ratio	2.00333805
Dispersion correction	-0.020562329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.85971	-7.93208	-0.07236
y	-20.21996	18.31541	-1.90455
z	15.08699	-14.54455	0.54245
μ [Debye]			5.03686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.01940746	Eh
Final Single Point Energy	-1211.03996979
Nuclear Repulsion	1541.80685684	Eh
Dispersion correction	-0.020562329	Eh

Report data

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