alachlor_CONF35_gas

Title:	alachlor_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369094
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_CONF35_gas
Cl	-0.831083	3.107398	-2.024945
O	2.144823	0.090898	2.097549
O	1.491822	2.225319	-0.557916
N	0.805152	0.169986	0.107929
C	-0.198519	-0.843668	0.066784
C	-0.165441	-1.790156	-0.960821
C	-1.189380	-0.874542	1.060974
C	0.892661	-1.801308	-2.033517
C	-1.194826	0.150717	2.167931
C	-1.150056	-2.774549	-0.988942
C	-2.151528	-1.873385	0.993568
C	-2.133333	-2.817338	-0.021860
C	2.080452	-0.147108	0.732006
C	0.648542	1.365165	-0.547862
C	1.888100	-2.948042	-1.863286
C	-2.420398	0.143442	3.067641
C	-0.679065	1.509697	-1.288806
C	2.282769	1.442601	2.466234
H	0.404364	-1.899289	-3.006689
H	1.435152	-0.856140	-2.064041
H	-1.084355	1.150471	1.738379
H	-0.300414	0.001885	2.775802
H	-1.143427	-3.508758	-1.785907
H	-2.931791	-1.923044	1.740268
H	2.863489	0.396034	0.192928
H	2.243318	-1.217444	0.608566
H	-2.895176	-3.584962	-0.056528
H	1.388222	-3.916314	-1.884046
H	2.421075	-2.878402	-0.915238
H	2.628987	-2.938258	-2.662681
H	-2.518336	-0.789933	3.622764
H	-3.342210	0.300042	2.506206
H	-2.344535	0.945087	3.801405
H	-1.524268	1.356047	-0.618315
H	-0.758235	0.758735	-2.075703
H	2.506438	1.460451	3.532300
H	1.370573	2.022402	2.294474
H	3.099217	1.934050	1.926826

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	1.765689
O2	C18	1.407856
O2	C13	1.387623
O3	C14	1.204611
N4	C14	1.372240
N4	C13	1.454789
N4	C5	1.427075
C5	C6	1.397464
C5	C7	1.403985
C6	C8	1.506778
C6	C10	1.392583
C7	C11	1.388510
C7	C9	1.508821
C8	H20	1.090216
C8	H19	1.093205
C8	C15	1.528030
C9	H22	1.091618
C9	H21	1.093722
C9	C16	1.520381
C10	H23	1.083633
C10	C12	1.379823
C11	H24	1.081128
C11	C12	1.386532
C12	H27	1.082060
C13	H26	1.089671
C13	H25	1.094877
C14	C17	1.527229
C15	H28	1.089890
C15	H29	1.089820
C15	H30	1.089973
C16	H33	1.089403
C16	H32	1.090628
C16	H31	1.090386
C17	H35	1.090605
C17	H34	1.089741
C18	H38	1.095021
C18	H36	1.089423
C18	H37	1.094428

Total SCF energy

	Value	Units
Total Energy	-1211.02062228	Eh
Nuclear Repulsion	1545.98636879	Eh
Electronic Energy	-2757.00699107	Eh
One Electron Energy	-4727.16126980	Eh
Two Electron Energy	1970.15427872	Eh
Potential Energy	-2418.00368547	Eh
Kinetic Energy	1206.98306319	Eh
Virial Ratio	2.00334517
Dispersion correction	-0.021047571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.62333	-3.11949	-0.49616
y	-16.57793	15.12159	-1.45634
z	11.92196	-11.64921	0.27274
μ [Debye]			3.97163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02062228	Eh
Final Single Point Energy	-1211.04166985
Nuclear Repulsion	1545.98636879	Eh
Dispersion correction	-0.021047571	Eh

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