alachlor_CONF51_gas

Title:	alachlor_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369089
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_CONF51_gas
Cl	-1.744004	2.333018	-1.314103
O	2.657835	-0.027301	1.193263
O	1.614341	2.469321	-0.642333
N	0.642787	0.620814	0.239135
C	-0.230802	-0.497480	0.080015
C	0.163320	-1.562890	-0.747946
C	-1.446816	-0.512554	0.765184
C	1.485440	-1.522930	-1.477163
C	-1.887729	0.592902	1.687738
C	-0.703565	-2.638780	-0.881982
C	-2.282585	-1.615025	0.602046
C	-1.918477	-2.666183	-0.213500
C	1.472714	0.681153	1.407496
C	0.782469	1.597475	-0.712002
C	1.845789	-2.776892	-2.258772
C	-1.891474	0.166861	3.154916
C	-0.217796	1.579406	-1.857806
C	3.540324	0.060480	2.275599
H	1.495854	-0.675809	-2.171932
H	2.275732	-1.306440	-0.758855
H	-2.895914	0.901442	1.401768
H	-1.265759	1.477587	1.560161
H	-0.433865	-3.474315	-1.512930
H	-3.235423	-1.636570	1.117568
H	0.913797	0.246491	2.245911
H	1.679532	1.731112	1.642108
H	-2.580575	-3.513540	-0.335282
H	2.823216	-2.652808	-2.723338
H	1.132908	-2.988124	-3.056770
H	1.901128	-3.655232	-1.614671
H	-2.218969	0.986894	3.794109
H	-0.899041	-0.138070	3.488351
H	-2.561638	-0.675299	3.327882
H	-0.460755	0.585603	-2.224737
H	0.180096	2.184596	-2.667795
H	4.438834	-0.496050	2.015692
H	3.121332	-0.372686	3.193208
H	3.827776	1.096973	2.491479

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	1.786856
O2	C13	1.397253
O2	C18	1.399265
O3	C14	1.207054
N4	C13	1.434394
N4	C14	1.370416
N4	C5	1.427956
C5	C7	1.395842
C5	C6	1.405685
C6	C10	1.388162
C6	C8	1.510416
C7	C11	1.393042
C7	C9	1.505836
C8	H20	1.089677
C8	C15	1.520916
C8	H19	1.095640
C9	H22	1.088940
C9	C16	1.527788
C9	H21	1.092434
C10	C12	1.386950
C10	H23	1.081181
C11	C12	1.379356
C11	H24	1.083572
C12	H27	1.082228
C13	H26	1.095550
C13	H25	1.097387
C14	C17	1.521093
C15	H30	1.090601
C15	H28	1.089303
C15	H29	1.090697
C16	H31	1.090080
C16	H32	1.090452
C16	H33	1.090078
C17	H35	1.086580
C17	H34	1.086882
C18	H38	1.097065
C18	H37	1.097813
C18	H36	1.088392

Total SCF energy

	Value	Units
Total Energy	-1211.01968630	Eh
Nuclear Repulsion	1563.08144631	Eh
Electronic Energy	-2774.10113261	Eh
One Electron Energy	-4761.64647434	Eh
Two Electron Energy	1987.54534173	Eh
Potential Energy	-2418.00764284	Eh
Kinetic Energy	1206.98795654	Eh
Virial Ratio	2.00334032
Dispersion correction	-0.020679525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.72363	-8.90158	-0.17794
y	-15.25311	14.10042	-1.15270
z	10.62490	-10.08956	0.53534
μ [Debye]			3.26200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.0196863	Eh
Final Single Point Energy	-1211.04036582
Nuclear Repulsion	1563.08144631	Eh
Dispersion correction	-0.020679525	Eh

Report data

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