pretilachlor_CONF548_gas

Title:	pretilachlor_CONF548_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366533
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_CONF548_gas
Cl	-2.111425	-2.546701	1.502241
O	2.656152	0.315686	-0.940523
O	0.756668	-2.615712	-0.241138
N	-0.074857	-0.520332	-0.433459
C	-1.082568	0.409301	-0.027759
C	-2.385949	0.249910	-0.515761
C	-0.754978	1.470891	0.823751
C	0.502088	-0.341545	-1.762075
C	-2.780110	-0.848197	-1.468251
C	0.634413	1.695619	1.355099
C	2.008644	-0.500305	-1.873343
C	-3.356874	1.165855	-0.126635
C	-1.758626	2.361082	1.191130
C	0.121164	-1.695366	0.223948
C	-3.051192	2.213773	0.722207
C	-2.970038	-0.334102	-2.894568
C	1.322098	2.887591	0.694146
C	4.053654	0.292995	-1.071124
C	-0.487268	-1.813437	1.613060
C	4.696363	1.022239	0.091619
C	4.449464	0.359258	1.439211
H	0.047984	-1.036200	-2.477023
H	0.229592	0.665455	-2.077755
H	-3.714569	-1.292415	-1.118583
H	-2.053935	-1.659942	-1.463755
H	0.573687	1.867741	2.433336
H	1.251178	0.811573	1.208954
H	2.302896	-1.546364	-1.750878
H	2.272216	-0.210681	-2.903536
H	-4.371304	1.044332	-0.488014
H	-1.518970	3.177632	1.862205
H	-3.821919	2.910810	1.024271
H	-3.745796	0.430497	-2.941886
H	-3.260763	-1.144350	-3.563501
H	-2.054271	0.109545	-3.285915
H	2.314871	3.040574	1.118442
H	0.754028	3.807525	0.835441
H	1.442156	2.723516	-0.374961
H	4.420880	-0.744406	-1.101553
H	4.357154	0.761917	-2.019479
H	-0.589212	-0.865007	2.133922
H	0.136381	-2.486065	2.196879
H	5.770977	1.068648	-0.104109
H	4.345481	2.057278	0.107929
H	3.389574	0.332551	1.686898
H	4.961776	0.894877	2.238503
H	4.814497	-0.669102	1.445910

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	1.785453
O2	C18	1.403775
O2	C11	1.398307
O3	C14	1.211283
N4	C14	1.360630
N4	C5	1.429787
N4	C8	1.459469
C5	C7	1.399771
C5	C6	1.400840
C6	C12	1.390349
C6	C9	1.506134
C7	C13	1.390941
C7	C10	1.504407
C8	H23	1.089934
C8	C11	1.518979
C8	H22	1.095403
C9	C16	1.527988
C9	H25	1.089165
C9	H24	1.092159
C10	H27	1.087794
C10	H26	1.093576
C10	C17	1.526619
C11	H29	1.102112
C11	H28	1.093536
C12	H30	1.083712
C12	C15	1.382789
C13	H31	1.083758
C13	C15	1.382865
C14	C19	1.521106
C15	H32	1.082185
C16	H35	1.090231
C16	H33	1.090253
C16	H34	1.090181
C17	H37	1.090388
C17	H38	1.088267
C17	H36	1.090426
C18	H40	1.100626
C18	H39	1.100900
C18	C20	1.515534
C19	H42	1.087295
C19	H41	1.086835
C20	H44	1.093019
C20	H43	1.093279
C20	C21	1.522008
C21	H45	1.088774
C21	H47	1.091246
C21	H46	1.090055

Total SCF energy

	Value	Units
Total Energy	-1328.97160200	Eh
Nuclear Repulsion	1997.22007548	Eh
Electronic Energy	-3326.19167747	Eh
One Electron Energy	-5785.82955818	Eh
Two Electron Energy	2459.63788071	Eh
Potential Energy	-2653.27915342	Eh
Kinetic Energy	1324.30755142	Eh
Virial Ratio	2.00352188
Dispersion correction	-0.028543669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.97154	-20.75147	0.22008
y	17.81894	-16.58216	1.23679
z	-9.09178	8.83052	-0.26125
μ [Debye]			3.26136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.971602	Eh
Final Single Point Energy	-1329.00014567
Nuclear Repulsion	1997.22007548	Eh
Dispersion correction	-0.028543669	Eh

Report data

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