butachlor_CONF82_gas

Title:	butachlor_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368796
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_CONF82_gas
Cl	-2.443580	1.371738	2.432812
O	2.161389	-0.670736	-0.255975
O	0.895438	1.814806	1.771976
N	0.062694	0.016174	0.670384
C	-1.008710	-0.596485	-0.045706
C	-1.790797	-1.561989	0.606809
C	-1.245610	-0.248371	-1.379679
C	-1.513694	-1.970758	2.032738
C	-0.406344	0.743526	-2.141059
C	1.294770	-0.742933	0.824813
C	-2.822516	-2.161731	-0.105060
C	-2.300567	-0.863059	-2.047119
C	4.034587	0.272169	-1.385510
C	2.960710	0.491779	-0.338978
C	-3.081869	-1.813039	-1.419353
C	-0.029223	1.265772	1.217083
C	4.942550	1.487188	-1.535796
C	-2.749400	-2.341238	2.843776
C	0.489510	0.061044	-3.173198
C	-1.378696	1.962386	1.125486
C	6.014590	1.287760	-2.597243
H	-0.989372	-1.167589	2.549235
H	-0.823157	-2.821575	2.027344
H	0.214484	1.335726	-1.469951
H	-1.067637	1.452096	-2.647644
H	1.019734	-1.793167	0.918881
H	1.775927	-0.419699	1.752566
H	-3.442746	-2.906921	0.374254
H	-2.504172	-0.590970	-3.076122
H	3.565065	0.044837	-2.347377
H	4.631432	-0.604185	-1.116510
H	3.418151	0.712541	0.634442
H	2.358765	1.369614	-0.605981
H	-3.897547	-2.283705	-1.952422
H	4.340933	2.366300	-1.785840
H	5.416748	1.711775	-0.575761
H	-3.489334	-1.542080	2.813725
H	-2.477103	-2.506865	3.885627
H	-3.225230	-3.255618	2.490142
H	-0.098488	-0.481759	-3.913842
H	1.156206	-0.649513	-2.688840
H	1.096977	0.794803	-3.704253
H	-1.222157	3.025699	1.285543
H	-1.898537	1.804374	0.184133
H	6.653911	0.436457	-2.358714
H	6.655229	2.165003	-2.688455
H	5.571586	1.099782	-3.576530

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	1.786601
O2	C14	1.413239
O2	C10	1.387207
O3	C16	1.210100
N4	C16	1.367049
N4	C10	1.455370
N4	C5	1.426900
C5	C7	1.398853
C5	C6	1.403436
C6	C11	1.389565
C6	C8	1.509023
C7	C12	1.391493
C7	C9	1.505964
C8	H22	1.089387
C8	H23	1.095792
C8	C18	1.523813
C9	H25	1.093622
C9	H24	1.089272
C9	C19	1.527628
C10	H27	1.093946
C10	H26	1.089718
C11	C15	1.384275
C11	H28	1.081543
C12	H29	1.083667
C12	C15	1.380936
C13	C14	1.515477
C13	H31	1.093884
C13	H30	1.094221
C13	C17	1.524222
C14	H33	1.097371
C14	H32	1.097968
C15	H34	1.082137
C16	C20	1.521426
C17	H36	1.094061
C17	H35	1.094213
C17	C21	1.521746
C18	H38	1.089510
C18	H37	1.089522
C18	H39	1.089753
C19	H41	1.088107
C19	H42	1.090614
C19	H40	1.090381
C20	H43	1.086627
C20	H44	1.086898
C21	H47	1.091142
C21	H46	1.090089
C21	H45	1.091029

Total SCF energy

	Value	Units
Total Energy	-1328.97809247	Eh
Nuclear Repulsion	1959.22284835	Eh
Electronic Energy	-3288.20094082	Eh
One Electron Energy	-5709.45230200	Eh
Two Electron Energy	2421.25136117	Eh
Potential Energy	-2653.27787870	Eh
Kinetic Energy	1324.29978623	Eh
Virial Ratio	2.00353266
Dispersion correction	-0.026871246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.43703	-24.72737	-0.29034
y	-4.92778	4.52309	-0.40469
z	-18.89504	18.07237	-0.82267
μ [Debye]			2.44445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97809247	Eh
Final Single Point Energy	-1329.00496372
Nuclear Repulsion	1959.22284835	Eh
Dispersion correction	-0.026871246	Eh

Report data

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