alachlor_CONF16_octanol

Title:	alachlor_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369073
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_CONF16_octanol
Cl	-0.684962	3.041631	-2.294112
O	2.519156	-0.312516	1.429546
O	1.079271	2.529980	-0.077118
N	0.452719	0.422558	0.476306
C	-0.416027	-0.688165	0.240935
C	-0.047791	-1.688514	-0.667304
C	-1.632973	-0.746900	0.936818
C	1.240419	-1.671874	-1.447248
C	-2.066664	0.307128	1.922689
C	-0.924306	-2.752455	-0.867684
C	-2.477901	-1.827068	0.703986
C	-2.129246	-2.824071	-0.191633
C	1.321381	0.366963	1.640447
C	0.382527	1.556667	-0.274422
C	2.215883	-2.754403	-0.994416
C	-2.048189	-0.194742	3.364702
C	-0.657528	1.517043	-1.384673
C	3.488007	0.397272	0.688408
H	1.008012	-1.826515	-2.503718
H	1.722656	-0.697956	-1.385650
H	-3.082852	0.621291	1.671893
H	-1.446968	1.200486	1.843770
H	-0.658457	-3.528189	-1.576367
H	-3.428210	-1.877246	1.222674
H	0.797579	-0.184549	2.419874
H	1.493720	1.386286	1.997004
H	-2.803172	-3.652278	-0.370466
H	3.137737	-2.706620	-1.575553
H	1.794721	-3.751188	-1.128339
H	2.477344	-2.642805	0.056709
H	-2.723068	-1.040374	3.502254
H	-2.363784	0.594100	4.048595
H	-1.050884	-0.516145	3.667066
H	-1.654023	1.353111	-0.974974
H	-0.449941	0.711509	-2.087938
H	3.709571	1.370983	1.136179
H	3.196399	0.556927	-0.353181
H	4.399886	-0.198739	0.692771

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	1.775444
O2	C18	1.411296
O2	C13	1.393139
O3	C14	1.213144
N4	C14	1.361882
N4	C13	1.453578
N4	C5	1.429624
C5	C6	1.400426
C5	C7	1.403090
C6	C8	1.506013
C6	C10	1.392983
C7	C11	1.390999
C7	C9	1.506985
C8	H20	1.088514
C8	H19	1.092729
C8	C15	1.525928
C9	H21	1.092811
C9	C16	1.526963
C9	H22	1.090110
C10	H23	1.083822
C10	C12	1.383493
C11	H24	1.083809
C11	C12	1.384814
C12	H27	1.082628
C13	H25	1.089055
C13	H26	1.093551
C14	C17	1.521822
C15	H29	1.090364
C15	H30	1.088889
C15	H28	1.090788
C16	H33	1.090569
C16	H32	1.090679
C16	H31	1.090631
C17	H35	1.089293
C17	H34	1.089830
C18	H36	1.094396
C18	H37	1.093358
C18	H38	1.089390

Solvation input


CPCM Dielectric	-0.02618154Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1211.04364871	Eh
Nuclear Repulsion	1551.40984276	Eh
Electronic Energy	-2762.45349147	Eh
One Electron Energy	-4738.04190912	Eh
Two Electron Energy	1975.58841764	Eh
Potential Energy	-2417.97736070	Eh
Kinetic Energy	1206.93371198	Eh
Virial Ratio	2.00340527
Dispersion correction	-0.021678314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.88557	-5.83106	-0.94549
y	-18.09614	16.24166	-1.85448
z	12.67372	-12.30297	0.37075
μ [Debye]			5.37427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04364871	Eh
Final Single Point Energy	-1211.06532703
CPCM Dielectric	-0.02618154	Eh
Nuclear Repulsion	1551.40984276	Eh
Dispersion correction	-0.021678314	Eh

Report data

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