butachlor_CONF139_gas

Title:	butachlor_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368920
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_CONF139_gas
Cl	-1.089519	2.762879	0.758639
O	1.911684	-0.933771	-1.041040
O	1.314539	0.844978	1.920379
N	0.147514	-0.499161	0.514358
C	-1.107764	-0.928287	-0.012133
C	-1.801361	-1.936272	0.673392
C	-1.612841	-0.375098	-1.192847
C	-1.289301	-2.557018	1.948313
C	-0.879585	0.646921	-2.018348
C	1.325962	-1.282222	0.167420
C	-3.026779	-2.359178	0.175706
C	-2.853028	-0.818849	-1.646313
C	3.956667	0.245421	-0.332041
C	2.629780	0.286858	-1.073626
C	-3.558130	-1.797365	-0.972647
C	0.262793	0.523314	1.414402
C	4.661221	1.599801	-0.334547
C	-1.929133	-1.961353	3.200902
C	-0.347725	0.056726	-3.322646
C	-1.007407	1.287243	1.761186
C	5.035892	2.112913	-1.719288
H	-0.205867	-2.471257	2.027357
H	-1.502874	-3.627810	1.920340
H	-0.060067	1.087018	-1.456537
H	-1.562586	1.470187	-2.240605
H	1.007744	-2.318514	0.051725
H	2.023593	-1.223639	1.005771
H	-3.570723	-3.137758	0.697553
H	-3.265958	-0.385879	-2.549761
H	4.602018	-0.515562	-0.780512
H	3.792472	-0.045651	0.707576
H	2.024037	1.117544	-0.691877
H	2.795278	0.481306	-2.134483
H	-4.518342	-2.128731	-1.345581
H	4.027263	2.332288	0.173278
H	5.566033	1.518861	0.272023
H	-1.678551	-0.907998	3.323717
H	-1.584755	-2.481574	4.094672
H	-3.015745	-2.038270	3.165793
H	-1.152584	-0.332028	-3.947780
H	0.347376	-0.756770	-3.124240
H	0.177903	0.818478	-3.899775
H	-1.928033	0.734125	1.601428
H	-0.941128	1.601979	2.799970
H	4.160047	2.331584	-2.330776
H	5.641503	1.384287	-2.261212
H	5.614875	3.033962	-1.651620

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	1.785874
O2	C14	1.416566
O2	C10	1.387395
O3	C16	1.210640
N4	C16	1.367049
N4	C10	1.456808
N4	C5	1.427258
C5	C6	1.402517
C5	C7	1.398287
C6	C11	1.388593
C6	C8	1.507632
C7	C12	1.393058
C7	C9	1.504539
C8	H22	1.089694
C8	H23	1.092241
C8	C18	1.527475
C9	C19	1.527219
C9	H25	1.092545
C9	H24	1.086705
C10	H27	1.092224
C10	H26	1.090206
C11	H28	1.083691
C11	C15	1.384443
C12	H29	1.083602
C12	C15	1.381480
C13	H31	1.092010
C13	C14	1.520623
C13	H30	1.093938
C13	C17	1.526679
C14	H33	1.091154
C14	H32	1.096675
C15	H34	1.082077
C16	C20	1.522253
C17	H35	1.093767
C17	H36	1.092320
C17	C21	1.523539
C18	H37	1.089693
C18	H38	1.089977
C18	H39	1.089897
C19	H40	1.090743
C19	H41	1.088258
C19	H42	1.090701
C20	H44	1.087439
C20	H43	1.085824
C21	H47	1.090014
C21	H46	1.091486
C21	H45	1.090339

Total SCF energy

	Value	Units
Total Energy	-1328.97530478	Eh
Nuclear Repulsion	1987.60528687	Eh
Electronic Energy	-3316.58059165	Eh
One Electron Energy	-5766.27671701	Eh
Two Electron Energy	2449.69612536	Eh
Potential Energy	-2653.28767129	Eh
Kinetic Energy	1324.31236651	Eh
Virial Ratio	2.00352103
Dispersion correction	-0.028076283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.26793	-17.04778	-0.77985
y	-7.74013	6.88242	-0.85771
z	-7.32573	7.34987	0.02414
μ [Debye]			2.94718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97530478	Eh
Final Single Point Energy	-1329.00338107
Nuclear Repulsion	1987.60528687	Eh
Dispersion correction	-0.028076283	Eh

Report data

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