butachlor_CONF1043_water

Title:	butachlor_CONF1043_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368690
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_CONF1043_water
Cl	-1.237602	3.278515	1.655373
O	2.177352	-0.846626	-0.279874
O	0.954045	1.400028	1.707215
N	0.032352	-0.335157	0.589814
C	-1.113225	-0.899564	-0.054116
C	-2.017204	-1.638116	0.713811
C	-1.288414	-0.714968	-1.435539
C	-1.841138	-1.870116	2.190515
C	-0.289696	0.076536	-2.244265
C	1.233248	-1.146558	0.709525
C	-3.121864	-2.199037	0.075435
C	-2.405806	-1.290779	-2.029518
C	4.240442	0.084147	-1.042231
C	3.433449	-0.355054	0.162476
C	-3.313940	-2.027908	-1.282066
C	-0.000010	0.904336	1.135613
C	3.596624	1.170925	-1.902131
C	-1.288491	-3.259169	2.497460
C	-0.722497	0.436903	-3.655026
C	-1.328243	1.631445	0.997189
C	3.256309	2.446557	-1.146722
H	-2.813083	-1.761663	2.676109
H	-1.191826	-1.116636	2.636145
H	0.640351	-0.491152	-2.301989
H	-0.031737	0.995360	-1.710801
H	0.919775	-2.183573	0.589272
H	1.649043	-1.035566	1.713510
H	-3.837129	-2.768350	0.657307
H	-2.580442	-1.166530	-3.089580
H	4.466130	-0.786041	-1.665395
H	5.202036	0.443859	-0.663986
H	3.981618	-1.138416	0.699195
H	3.301634	0.476604	0.860935
H	-4.178720	-2.463725	-1.765603
H	4.288165	1.410497	-2.713652
H	2.696985	0.784476	-2.388122
H	-1.199372	-3.406856	3.574155
H	-0.300715	-3.405398	2.059859
H	-1.942844	-4.040275	2.108819
H	0.051761	1.039276	-4.130009
H	-1.645262	1.017566	-3.666620
H	-0.872113	-0.444388	-4.278898
H	-1.629962	1.705367	-0.046472
H	-2.112202	1.098671	1.534858
H	2.899912	3.219902	-1.827766
H	4.128396	2.846172	-0.625265
H	2.474257	2.289866	-0.404457

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	1.776024
O2	C14	1.419541
O2	C10	1.400072
O3	C16	1.217645
N4	C10	1.454254
N4	C16	1.354728
N4	C5	1.430226
C5	C7	1.404669
C5	C6	1.397265
C6	C11	1.393711
C6	C8	1.505150
C7	C9	1.509289
C7	C12	1.390300
C8	C18	1.526140
C8	H22	1.091898
C8	H23	1.089919
C9	H24	1.091141
C9	H25	1.093327
C9	C19	1.519022
C10	H27	1.092333
C10	H26	1.090012
C11	C15	1.381661
C11	H28	1.083650
C12	H29	1.081511
C12	C15	1.388075
C13	C14	1.515076
C13	H31	1.094132
C13	H30	1.093844
C13	C17	1.528076
C14	H33	1.094018
C14	H32	1.096455
C15	H34	1.082400
C16	C20	1.520543
C17	H35	1.092790
C17	H36	1.093106
C17	C21	1.521083
C18	H38	1.090220
C18	H37	1.090425
C18	H39	1.090572
C19	H42	1.090080
C19	H41	1.090321
C19	H40	1.089925
C20	H43	1.088911
C20	H44	1.089737
C21	H47	1.089548
C21	H46	1.091854
C21	H45	1.090368

Solvation input


CPCM Dielectric	-0.03181221Eh
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	-1328.98746757	Eh
Nuclear Repulsion	1969.09276448	Eh
Electronic Energy	-3298.08023205	Eh
One Electron Energy	-5729.64993671	Eh
Two Electron Energy	2431.56970466	Eh
Potential Energy	-2653.24374465	Eh
Kinetic Energy	1324.25627708	Eh
Virial Ratio	2.00357272
Dispersion correction	-0.027034472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.53216	-15.54058	-1.00842
y	-13.28420	11.22781	-2.05639
z	-13.74210	13.05866	-0.68344
μ [Debye]			6.07525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98746757	Eh
Final Single Point Energy	-1329.01450204
CPCM Dielectric	-0.03181221	Eh
Nuclear Repulsion	1969.09276448	Eh
Dispersion correction	-0.027034472	Eh

Report data

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