pretilachlor_CONF62_gas

Title:	pretilachlor_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366523
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_CONF62_gas
Cl	-2.704748	-2.142747	1.425280
O	2.815937	0.451306	-0.169509
O	0.646192	-2.855257	1.656627
N	0.250030	-1.042800	0.365910
C	-0.440488	0.180805	0.126026
C	-1.387900	0.230056	-0.904751
C	-0.132008	1.321265	0.881881
C	1.290615	-1.437807	-0.574059
C	-1.772027	-0.971888	-1.729408
C	0.847192	1.323012	2.029160
C	2.686478	-0.942180	-0.222427
C	-2.004854	1.444447	-1.183701
C	-0.768741	2.515391	0.560175
C	-0.018345	-1.871869	1.411000
C	-1.693686	2.583810	-0.465607
C	-1.378409	-0.843305	-3.199842
C	0.230729	1.781077	3.349905
C	3.220545	1.112380	-1.340149
C	-1.239160	-1.546586	2.255552
C	2.136162	1.335407	-2.387152
C	2.626047	2.271414	-3.484069
H	1.322155	-2.527284	-0.619200
H	1.000172	-1.084197	-1.561983
H	-2.855099	-1.099226	-1.660654
H	-1.347518	-1.883122	-1.311387
H	1.295826	0.340902	2.163487
H	1.678703	1.983055	1.775519
H	2.957623	-1.330432	0.762280
H	3.392400	-1.380671	-0.943691
H	-2.746501	1.492379	-1.972272
H	-0.529924	3.410403	1.121758
H	-2.176279	3.523810	-0.699286
H	-1.846415	0.021955	-3.669749
H	-1.684960	-1.727486	-3.758819
H	-0.300519	-0.731630	-3.322263
H	-0.599160	1.144781	3.659609
H	-0.151042	2.800475	3.294142
H	0.976002	1.756717	4.145076
H	3.593159	2.087031	-1.012393
H	4.073005	0.591315	-1.802927
H	-1.382755	-0.486075	2.440044
H	-1.153612	-2.076397	3.200329
H	1.838141	0.385748	-2.839592
H	1.244793	1.746739	-1.906343
H	2.879663	3.254374	-3.083848
H	1.865244	2.415738	-4.250194
H	3.516873	1.879320	-3.978461

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	1.786815
O2	C11	1.400487
O2	C18	1.403967
O3	C14	1.212021
N4	C8	1.456842
N4	C14	1.360733
N4	C5	1.425331
C5	C7	1.402543
C5	C6	1.400898
C6	C12	1.390392
C6	C9	1.507409
C7	C13	1.390993
C7	C10	1.508338
C8	C11	1.522408
C8	H22	1.090868
C8	H23	1.088757
C9	H25	1.088713
C9	H24	1.092697
C9	C16	1.527627
C10	C17	1.527815
C10	H27	1.091513
C10	H26	1.088052
C11	H28	1.092661
C11	H29	1.100374
C12	C15	1.382256
C12	H30	1.083597
C13	H31	1.083262
C13	C15	1.382907
C14	C19	1.519693
C15	H32	1.082175
C16	H33	1.090191
C16	H34	1.090048
C16	H35	1.090553
C17	H38	1.090102
C17	H37	1.089968
C17	H36	1.090644
C18	H40	1.101072
C18	H39	1.093714
C18	C20	1.523759
C19	H42	1.086564
C19	H41	1.085974
C20	H44	1.093119
C20	C21	1.522932
C20	H43	1.093330
C21	H45	1.091196
C21	H47	1.091665
C21	H46	1.089311

Total SCF energy

	Value	Units
Total Energy	-1328.96835475	Eh
Nuclear Repulsion	2026.59186764	Eh
Electronic Energy	-3355.56022239	Eh
One Electron Energy	-5844.31768165	Eh
Two Electron Energy	2488.75745926	Eh
Potential Energy	-2653.27338877	Eh
Kinetic Energy	1324.30503402	Eh
Virial Ratio	2.00352133
Dispersion correction	-0.029947191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.29624	-17.09261	0.20363
y	17.37068	-16.11004	1.26064
z	-17.10440	16.25901	-0.84538
μ [Debye]			3.89264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96835475	Eh
Final Single Point Energy	-1328.99830194
Nuclear Repulsion	2026.59186764	Eh
Dispersion correction	-0.029947191	Eh

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