butachlor_CONF321_water

Title:	butachlor_CONF321_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368657
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
butachlor_CONF321_water
Cl	-1.286153	2.974214	2.320651
O	1.802542	-1.042833	-0.830292
O	0.797359	2.110485	0.525497
N	-0.149577	0.233315	-0.325688
C	-1.284591	-0.633425	-0.390092
C	-1.402072	-1.702214	0.506632
C	-2.257822	-0.390200	-1.370749
C	-0.387792	-2.001584	1.579333
C	-2.171110	0.752871	-2.347987
C	0.941648	-0.025031	-1.251105
C	-2.520293	-2.526941	0.404477
C	-3.354027	-1.243188	-1.440201
C	3.958875	0.072022	-0.478589
C	2.783063	-0.671531	0.131018
C	-3.487497	-2.304380	-0.559945
C	-0.136399	1.331731	0.472704
C	4.999530	0.441670	0.570944
C	0.326675	-3.330965	1.352491
C	-1.899244	0.287403	-3.776512
C	-1.397782	1.524586	1.301154
C	6.235819	1.083361	-0.038620
H	-0.902099	-2.036537	2.542932
H	0.346884	-1.201785	1.659257
H	-1.405546	1.468897	-2.049287
H	-3.118587	1.296372	-2.328599
H	1.464245	0.913273	-1.442392
H	0.508895	-0.365817	-2.190576
H	-2.634357	-3.351363	1.098248
H	-4.118366	-1.062497	-2.186707
H	3.617254	0.983815	-0.978133
H	4.418239	-0.555554	-1.248042
H	3.130169	-1.606950	0.575569
H	2.339282	-0.086771	0.944144
H	-4.352321	-2.952268	-0.620281
H	4.553323	1.123770	1.300080
H	5.291369	-0.452809	1.129206
H	-0.371989	-4.168073	1.370509
H	1.069497	-3.505489	2.131239
H	0.838510	-3.348538	0.390892
H	-2.686006	-0.376179	-4.136506
H	-0.952982	-0.249129	-3.851827
H	-1.850888	1.140567	-4.453677
H	-2.268468	1.633637	0.654856
H	-1.573098	0.670882	1.954373
H	6.731328	0.403556	-0.733914
H	6.962329	1.357823	0.726965
H	5.982032	1.990104	-0.590750

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	C20	1.775741
O2	C10	1.397907
O2	C14	1.422464
O3	C16	1.217025
N4	C10	1.453930
N4	C16	1.357984
N4	C5	1.429560
C5	C7	1.402863
C5	C6	1.400081
C6	C11	1.393208
C6	C8	1.506344
C7	C9	1.506361
C7	C12	1.390711
C8	H22	1.092820
C8	H23	1.088951
C8	C18	1.526163
C9	H25	1.092466
C9	C19	1.526845
C9	H24	1.089956
C10	H26	1.090923
C10	H27	1.089044
C11	H28	1.083513
C11	C15	1.383881
C12	C15	1.385205
C12	H29	1.083575
C13	H30	1.094356
C13	C17	1.523523
C13	H31	1.094041
C13	C14	1.518890
C14	H32	1.092299
C14	H33	1.095472
C15	H34	1.082275
C16	C20	1.521384
C17	C21	1.520443
C17	H35	1.093618
C17	H36	1.094038
C18	H38	1.090271
C18	H39	1.089475
C18	H37	1.090507
C19	H42	1.090312
C19	H41	1.090390
C19	H40	1.090381
C20	H43	1.089811
C20	H44	1.089147
C21	H46	1.090535
C21	H47	1.091530
C21	H45	1.091374

Solvation input


CPCM Dielectric	-0.03251611Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.99026198	Eh
Nuclear Repulsion	1937.31949047	Eh
Electronic Energy	-3266.30975245	Eh
One Electron Energy	-5665.73535371	Eh
Two Electron Energy	2399.42560126	Eh
Potential Energy	-2653.23996215	Eh
Kinetic Energy	1324.24970017	Eh
Virial Ratio	2.00357981
Dispersion correction	-0.025849882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.30236	-22.48857	-1.18621
y	-15.64003	14.06639	-1.57365
z	-12.69194	11.95641	-0.73554
μ [Debye]			5.34652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99026198	Eh
Final Single Point Energy	-1329.01611187
CPCM Dielectric	-0.03251611	Eh
Nuclear Repulsion	1937.31949047	Eh
Dispersion correction	-0.025849882	Eh

Report data

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