pretilachlor_CONF71_gas

Title:	pretilachlor_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366501
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
pretilachlor_CONF71_gas
Cl	-1.927096	-2.378924	1.516160
O	2.730130	0.515314	-0.883867
O	1.286424	-2.149973	0.280080
N	-0.035635	-0.452015	-0.432500
C	-1.093365	0.472707	-0.185960
C	-2.356676	0.210208	-0.734121
C	-0.855900	1.635289	0.562156
C	0.620285	-0.399073	-1.730602
C	-2.657114	-1.011696	-1.562296
C	0.484696	1.973384	1.168386
C	1.709121	0.664221	-1.823181
C	-3.380949	1.122155	-0.509630
C	-1.911424	2.521780	0.754678
C	0.369662	-1.381737	0.475135
C	-3.164625	2.271169	0.228182
C	-2.963859	-0.676038	-3.020721
C	0.440635	2.185573	2.680694
C	3.690682	-0.469354	-1.188837
C	-0.416577	-1.460401	1.775050
C	4.612600	-0.643227	0.000252
C	5.346643	0.627929	0.404917
H	1.014141	-1.388767	-1.959103
H	-0.132111	-0.172679	-2.489241
H	-3.517617	-1.522362	-1.123929
H	-1.838391	-1.727816	-1.513256
H	1.226748	1.213901	0.933008
H	0.853215	2.890443	0.698953
H	2.099108	0.664020	-2.852732
H	1.265955	1.650114	-1.656982
H	-4.366259	0.920504	-0.912963
H	-1.744536	3.427208	1.325326
H	-3.973189	2.970888	0.394574
H	-3.830741	-0.021225	-3.111275
H	-3.175392	-1.582237	-3.588512
H	-2.126671	-0.170535	-3.503291
H	0.084735	1.298229	3.205176
H	-0.212040	3.010670	2.964472
H	1.436985	2.412084	3.059501
H	3.220626	-1.431933	-1.416549
H	4.268270	-0.164955	-2.075563
H	-0.693695	-0.493005	2.183662
H	0.181428	-2.006804	2.499145
H	4.030555	-1.032688	0.838591
H	5.335385	-1.422082	-0.256859
H	4.653690	1.407975	0.716413
H	5.939488	1.023833	-0.421897
H	6.027910	0.438173	1.234546

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	C19	1.786722
O2	C11	1.395329
O2	C18	1.408985
O3	C14	1.211893
N4	C5	1.426424
N4	C8	1.455370
N4	C14	1.361047
C5	C6	1.401906
C5	C7	1.402735
C6	C12	1.389669
C6	C9	1.506382
C7	C13	1.391784
C7	C10	1.509643
C8	H22	1.089417
C8	C11	1.524706
C8	H23	1.092194
C9	H25	1.088825
C9	C16	1.527666
C9	H24	1.092433
C10	H27	1.094153
C10	H26	1.087593
C10	C17	1.527757
C11	H28	1.100938
C11	H29	1.093619
C12	C15	1.382532
C12	H30	1.083594
C13	H31	1.083185
C13	C15	1.382214
C14	C19	1.521229
C15	H32	1.082159
C16	H33	1.090167
C16	H34	1.090105
C16	H35	1.090546
C17	H38	1.089732
C17	H37	1.089633
C17	H36	1.090470
C18	H39	1.095155
C18	H40	1.101158
C18	C20	1.514628
C19	H42	1.086499
C19	H41	1.086100
C20	H44	1.093224
C20	H43	1.092368
C20	C21	1.522633
C21	H46	1.091708
C21	H45	1.088892
C21	H47	1.090145

Total SCF energy

	Value	Units
Total Energy	-1328.97271635	Eh
Nuclear Repulsion	1996.74648917	Eh
Electronic Energy	-3325.71920551	Eh
One Electron Energy	-5784.85263390	Eh
Two Electron Energy	2459.13342839	Eh
Potential Energy	-2653.27039190	Eh
Kinetic Energy	1324.29767555	Eh
Virial Ratio	2.00353020
Dispersion correction	-0.027849215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.18102	-18.59431	-0.41329
y	13.81938	-12.80540	1.01398
z	-8.35301	7.87752	-0.47549
μ [Debye]			3.03429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97271635	Eh
Final Single Point Energy	-1329.00056556
Nuclear Repulsion	1996.74648917	Eh
Dispersion correction	-0.027849215	Eh

Report data

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