pretilachlor_CONF274_gas

Title:	pretilachlor_CONF274_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366584
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_CONF274_gas
Cl	-0.436379	-1.354560	2.746169
O	2.505344	0.507621	-0.515825
O	0.441800	-2.671708	-0.370025
N	-0.283006	-0.530021	-0.465743
C	-1.365767	0.360782	-0.185326
C	-2.596052	0.149740	-0.826784
C	-1.191679	1.422762	0.707324
C	0.533463	-0.259088	-1.647132
C	-2.814812	-0.930488	-1.855479
C	0.122450	1.745669	1.360046
C	2.036842	-0.399674	-1.473803
C	-3.660660	0.989469	-0.523142
C	-2.285172	2.241441	0.978616
C	-0.259409	-1.783610	0.066274
C	-3.511671	2.027344	0.379916
C	-2.815693	-0.372857	-3.278351
C	0.771859	2.982335	0.744136
C	3.659286	0.104788	0.175426
C	-1.155016	-2.052463	1.267921
C	4.934861	0.144660	-0.653491
C	6.146212	-0.247512	0.181134
H	0.237354	-0.920095	-2.469743
H	0.303194	0.760397	-1.957684
H	-3.777092	-1.412025	-1.663467
H	-2.067328	-1.720717	-1.783355
H	-0.049980	1.914497	2.425871
H	0.805687	0.905362	1.284980
H	2.291599	-1.428987	-1.208453
H	2.482384	-0.203858	-2.460193
H	-4.619707	0.821889	-0.999471
H	-2.166311	3.055980	1.683318
H	-4.351836	2.667006	0.616705
H	-3.601182	0.371163	-3.411323
H	-2.980127	-1.166736	-4.007200
H	-1.867478	0.109077	-3.516509
H	1.715579	3.207766	1.241411
H	0.131399	3.861153	0.830828
H	0.989576	2.827491	-0.311251
H	3.755972	0.787178	1.024464
H	3.524352	-0.904713	0.591748
H	-1.211842	-3.128684	1.405525
H	-2.156966	-1.642012	1.167875
H	4.849175	-0.531647	-1.508985
H	5.067388	1.149529	-1.062720
H	6.048665	-1.261349	0.572660
H	6.276315	0.421306	1.033546
H	7.063072	-0.210867	-0.405961

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	1.785700
O2	C18	1.404167
O2	C11	1.400143
O3	C14	1.212753
N4	C14	1.362015
N4	C5	1.429872
N4	C8	1.461406
C5	C6	1.403427
C5	C7	1.398189
C6	C12	1.389508
C6	C9	1.507635
C7	C10	1.502415
C7	C13	1.392681
C8	C11	1.519854
C8	H22	1.096038
C8	H23	1.090328
C9	C16	1.528240
C9	H25	1.090136
C9	H24	1.093037
C10	C17	1.526571
C10	H27	1.085617
C10	H26	1.092803
C11	H28	1.093068
C11	H29	1.099917
C12	C15	1.383798
C12	H30	1.083856
C13	C15	1.381513
C13	H31	1.083608
C14	C19	1.522613
C15	H32	1.082180
C16	H35	1.089996
C16	H34	1.090185
C16	H33	1.090064
C17	H36	1.090279
C17	H37	1.090883
C17	H38	1.088678
C18	C20	1.521770
C18	H39	1.093558
C18	H40	1.100283
C19	H42	1.087374
C19	H41	1.086469
C20	H44	1.093066
C20	C21	1.522422
C20	H43	1.093894
C21	H45	1.091180
C21	H47	1.089337
C21	H46	1.091261

Total SCF energy

	Value	Units
Total Energy	-1328.97027425	Eh
Nuclear Repulsion	1978.26078263	Eh
Electronic Energy	-3307.23105689	Eh
One Electron Energy	-5747.99535248	Eh
Two Electron Energy	2440.76429560	Eh
Potential Energy	-2653.27091254	Eh
Kinetic Energy	1324.30063828	Eh
Virial Ratio	2.00352611
Dispersion correction	-0.027444082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.05874	-16.55195	-0.49321
y	10.19815	-9.61635	0.58180
z	-16.43109	15.84199	-0.58910
μ [Debye]			2.44963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97027425	Eh
Final Single Point Energy	-1328.99771834
Nuclear Repulsion	1978.26078263	Eh
Dispersion correction	-0.027444082	Eh

Report data

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