butachlor_CONF7_water

Title:	butachlor_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368616
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_CONF7_water
Cl	-2.727135	1.367865	2.302115
O	2.118747	-0.219700	-0.295039
O	0.578730	2.100915	1.825794
N	-0.023502	0.255912	0.653073
C	-1.035804	-0.480653	-0.038425
C	-1.710561	-1.497093	0.651672
C	-1.329072	-0.188618	-1.376263
C	-1.405068	-1.872341	2.078406
C	-0.615021	0.869406	-2.175327
C	1.279200	-0.374781	0.809347
C	-2.704376	-2.203044	-0.018571
C	-2.338194	-0.914249	-2.004137
C	3.815127	0.995171	-1.475264
C	2.734514	1.054482	-0.417384
C	-3.023460	-1.912317	-1.334033
C	-0.263739	1.471094	1.205375
C	4.979403	0.072493	-1.136943
C	-0.778729	-3.260304	2.193717
C	0.274772	0.270518	-3.261543
C	-1.655458	2.054472	1.041533
C	6.082912	0.135829	-2.181393
H	-2.336343	-1.855691	2.648607
H	-0.752067	-1.138257	2.549540
H	-0.018227	1.517063	-1.535048
H	-1.361383	1.515326	-2.644121
H	1.122868	-1.446279	0.920891
H	1.744534	0.000534	1.723821
H	-3.244319	-2.982222	0.506302
H	-2.589908	-0.685249	-3.032892
H	4.189290	2.015417	-1.602332
H	3.377084	0.712337	-2.438011
H	3.171012	1.352019	0.544680
H	1.996116	1.815959	-0.691823
H	-3.811199	-2.460043	-1.834785
H	5.384862	0.349990	-0.159190
H	4.628990	-0.957940	-1.042245
H	-0.568835	-3.499913	3.236415
H	0.160255	-3.326354	1.642888
H	-1.443433	-4.032535	1.805427
H	1.030707	-0.389113	-2.836861
H	0.787219	1.057438	-3.815596
H	-0.308520	-0.310362	-3.977149
H	-1.604013	3.127648	1.203467
H	-2.112592	1.862754	0.075398
H	6.486655	1.146109	-2.271093
H	5.713707	-0.157672	-3.165846
H	6.911125	-0.527697	-1.929838

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	1.791365
O2	C10	1.395907
O2	C14	1.420450
O3	C16	1.221208
N4	C10	1.455757
N4	C5	1.430193
N4	C16	1.356252
C5	C7	1.400393
C5	C6	1.401671
C6	C11	1.391136
C6	C8	1.506555
C7	C12	1.392513
C7	C9	1.505917
C8	C18	1.527101
C8	H22	1.092099
C8	H23	1.089613
C9	H25	1.092720
C9	C19	1.526520
C9	H24	1.088843
C10	H27	1.092547
C10	H26	1.088572
C11	C15	1.384477
C11	H28	1.083581
C12	H29	1.083576
C12	C15	1.383752
C13	C14	1.513391
C13	H31	1.094878
C13	H30	1.094096
C13	C17	1.523593
C14	H32	1.097555
C14	H33	1.095626
C15	H34	1.082261
C16	C20	1.517912
C17	H36	1.092497
C17	C21	1.520730
C17	H35	1.094259
C18	H39	1.090386
C18	H37	1.090269
C18	H38	1.090626
C19	H41	1.090330
C19	H40	1.089452
C19	H42	1.090753
C20	H43	1.086543
C20	H44	1.085884
C21	H46	1.091606
C21	H47	1.090634
C21	H45	1.091659

Solvation input


CPCM Dielectric	-0.02935957Eh
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	-1328.98945069	Eh
Nuclear Repulsion	1965.76908462	Eh
Electronic Energy	-3294.75853531	Eh
One Electron Energy	-5722.96237049	Eh
Two Electron Energy	2428.20383518	Eh
Potential Energy	-2653.25063138	Eh
Kinetic Energy	1324.26118069	Eh
Virial Ratio	2.00357050
Dispersion correction	-0.027064001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.56683	-29.07760	-0.51077
y	-9.05203	8.50103	-0.55099
z	-18.90117	17.62069	-1.28048
μ [Debye]			3.77362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98945069	Eh
Final Single Point Energy	-1329.01651469
CPCM Dielectric	-0.02935957	Eh
Nuclear Repulsion	1965.76908462	Eh
Dispersion correction	-0.027064001	Eh

Report data

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