pretilachlor_CONF1099_octanol

Title:	pretilachlor_CONF1099_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366440
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF1099_octanol
Cl	-1.818572	-1.458899	2.754680
O	2.821528	-0.279175	-0.930388
O	1.357070	-1.751844	1.658474
N	0.405624	0.088238	0.743853
C	-0.724391	0.733643	0.156151
C	-1.078104	0.453101	-1.171380
C	-1.422387	1.685503	0.917528
C	1.641661	0.861780	0.814093
C	-0.361819	-0.565493	-2.023509
C	-1.030095	2.005905	2.338694
C	2.371490	0.980269	-0.505659
C	-2.150169	1.147456	-1.726968
C	-2.484037	2.354853	0.317460
C	0.375648	-1.178775	1.216477
C	-2.844814	2.091375	-0.993798
C	-1.280550	-1.647563	-2.584238
C	-2.197419	2.309916	3.268746
C	3.416559	-0.241362	-2.208218
C	-0.970174	-1.881562	1.230692
C	3.721104	-1.648662	-2.677056
C	4.377921	-1.645161	-4.049187
H	1.401604	1.872414	1.148766
H	2.291038	0.424499	1.570985
H	0.444624	-1.038767	-1.468720
H	0.119426	-0.044370	-2.856743
H	-0.458345	1.179520	2.759450
H	-0.348653	2.863259	2.331535
H	1.714912	1.438364	-1.259389
H	3.212162	1.674220	-0.362524
H	-2.436901	0.951233	-2.753094
H	-3.040349	3.095530	0.877094
H	-3.671537	2.626025	-1.444152
H	-2.036320	-1.240470	-3.256412
H	-1.799302	-2.187151	-1.790628
H	-0.699825	-2.376189	-3.151417
H	-2.932742	1.504747	3.260113
H	-2.710976	3.236523	3.012210
H	-1.837631	2.419298	4.292369
H	2.745831	0.251466	-2.927689
H	4.340629	0.355300	-2.182305
H	-0.809313	-2.956506	1.233491
H	-1.631682	-1.620333	0.411441
H	4.374936	-2.143585	-1.953913
H	2.793518	-2.227165	-2.714535
H	4.582016	-2.660318	-4.390257
H	5.327663	-1.106993	-4.038271
H	3.739605	-1.171730	-4.797796

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	C19	1.794704
O2	C18	1.410086
O2	C11	1.403256
O3	C14	1.219409
N4	C8	1.459825
N4	C14	1.352625
N4	C5	1.427892
C5	C6	1.402197
C5	C7	1.404611
C6	C9	1.508881
C6	C12	1.392886
C7	C10	1.508729
C7	C13	1.391119
C8	H22	1.091336
C8	H23	1.088940
C8	C11	1.512758
C9	H24	1.087258
C9	H25	1.094278
C9	C16	1.526224
C10	C17	1.523176
C10	H26	1.089425
C10	H27	1.095203
C11	H29	1.099448
C11	H28	1.099570
C12	C15	1.382408
C12	H30	1.083353
C13	C15	1.385272
C13	H31	1.082255
C14	C19	1.518337
C15	H32	1.082654
C16	H34	1.090906
C16	H35	1.090793
C16	H33	1.090289
C17	H38	1.090512
C17	H37	1.090024
C17	H36	1.090446
C18	H40	1.100265
C18	H39	1.100179
C18	C20	1.514282
C19	H41	1.086917
C19	H42	1.084899
C20	H43	1.093335
C20	C21	1.521238
C20	H44	1.093840
C21	H46	1.091675
C21	H45	1.090196
C21	H47	1.091787

Solvation input


CPCM Dielectric	-0.03001741Eh
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	-1328.99789144	Eh
Nuclear Repulsion	1973.27223164	Eh
Electronic Energy	-3302.27012308	Eh
One Electron Energy	-5738.17022626	Eh
Two Electron Energy	2435.90010317	Eh
Potential Energy	-2653.23995444	Eh
Kinetic Energy	1324.24206300	Eh
Virial Ratio	2.00359136
Dispersion correction	-0.027011325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.42193	-13.98828	-0.56635
y	5.59414	-3.84403	1.75011
z	-23.37705	21.40221	-1.97484
μ [Debye]			6.85986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99789144	Eh
Final Single Point Energy	-1329.02490277
CPCM Dielectric	-0.03001741	Eh
Nuclear Repulsion	1973.27223164	Eh
Dispersion correction	-0.027011325	Eh

Report data

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