butachlor_CONF1129_gas

Title:	butachlor_CONF1129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368949
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_CONF1129_gas
Cl	-3.164263	1.085739	1.925274
O	2.196339	0.755298	0.118507
O	-0.347857	2.852702	1.507471
N	-0.015260	0.734938	0.757440
C	-0.443963	-0.370696	-0.036229
C	-0.844827	-1.549068	0.608334
C	-0.382156	-0.284541	-1.433022
C	-0.886732	-1.662202	2.112200
C	0.036513	0.958076	-2.179243
C	1.346440	0.684047	1.220857
C	-1.179934	-2.646354	-0.177358
C	-0.734080	-1.406693	-2.176265
C	4.205682	0.109352	-0.967003
C	3.522640	0.361352	0.362511
C	-1.124619	-2.579589	-1.558017
C	-0.770106	1.856253	0.971384
C	3.612121	-1.061834	-1.742851
C	-2.114864	-2.385098	2.654570
C	-1.100247	1.595105	-2.976660
C	-2.232646	1.770555	0.561440
C	4.249570	-1.236235	-3.113377
H	-0.848032	-0.670263	2.559915
H	0.015099	-2.182996	2.452007
H	0.838149	0.682331	-2.869591
H	0.475822	1.694791	-1.511483
H	1.501043	-0.263899	1.756039
H	1.508022	1.505440	1.923311
H	-1.485763	-3.570393	0.295502
H	-0.684683	-1.360599	-3.257866
H	5.267055	-0.075273	-0.774909
H	4.160062	1.021486	-1.569834
H	3.548425	-0.556902	0.970098
H	4.061096	1.133012	0.930054
H	-1.382561	-3.446479	-2.152288
H	3.737760	-1.979492	-1.159881
H	2.534870	-0.923766	-1.853690
H	-2.118259	-2.353252	3.743847
H	-2.146143	-3.435231	2.365100
H	-3.030125	-1.911352	2.302921
H	-0.736523	2.454079	-3.540492
H	-1.904339	1.949083	-2.331224
H	-1.540843	0.896354	-3.687971
H	-2.601557	2.776749	0.381996
H	-2.424409	1.144078	-0.303978
H	5.326480	-1.397596	-3.038690
H	4.094397	-0.353062	-3.735531
H	3.826000	-2.089444	-3.643408

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	1.787995
O2	C14	1.404922
O2	C10	1.393765
O3	C16	1.207723
N4	C10	1.439296
N4	C5	1.426928
N4	C16	1.368544
C5	C7	1.400812
C5	C6	1.401683
C6	C8	1.508698
C6	C11	1.390556
C7	C9	1.508717
C7	C12	1.391217
C8	C18	1.524812
C8	H22	1.088985
C8	H23	1.095443
C9	H24	1.093268
C9	H25	1.087035
C9	C19	1.527712
C10	H27	1.092811
C10	H26	1.099511
C11	C15	1.383379
C11	H28	1.082116
C12	H29	1.083709
C12	C15	1.382185
C13	C14	1.515803
C13	H31	1.094292
C13	C17	1.525100
C13	H30	1.094303
C14	H33	1.098863
C14	H32	1.101371
C15	H34	1.082215
C16	C20	1.521322
C17	H35	1.094411
C17	H36	1.091704
C17	C21	1.521545
C18	H37	1.089748
C18	H39	1.088942
C18	H38	1.089748
C19	H42	1.090111
C19	H40	1.089972
C19	H41	1.090161
C20	H43	1.086610
C20	H44	1.085447
C21	H46	1.091398
C21	H45	1.091490
C21	H47	1.090096

Total SCF energy

	Value	Units
Total Energy	-1328.97428284	Eh
Nuclear Repulsion	1987.30209779	Eh
Electronic Energy	-3316.27638063	Eh
One Electron Energy	-5765.58838415	Eh
Two Electron Energy	2449.31200351	Eh
Potential Energy	-2653.28470315	Eh
Kinetic Energy	1324.31042031	Eh
Virial Ratio	2.00352173
Dispersion correction	-0.027305749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.08198	-22.56147	0.52051
y	-12.07609	10.90190	-1.17419
z	-16.92455	16.19230	-0.73224
μ [Debye]			3.75794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97428284	Eh
Final Single Point Energy	-1329.00158859
Nuclear Repulsion	1987.30209779	Eh
Dispersion correction	-0.027305749	Eh

Report data

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