pretilachlor_CONF367_gas

Title:	pretilachlor_CONF367_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366563
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_CONF367_gas
Cl	-2.777899	-2.322431	1.346163
O	2.661902	0.191387	-0.935327
O	0.473703	-3.016900	0.669980
N	-0.042956	-0.956712	-0.093461
C	-0.804885	0.244110	0.024006
C	-1.960416	0.399776	-0.744747
C	-0.370118	1.246940	0.906887
C	0.747616	-1.190245	-1.299074
C	-2.460608	-0.643472	-1.709287
C	0.875516	1.049217	1.734641
C	2.253052	-1.135372	-1.123129
C	-2.683342	1.583862	-0.620341
C	-1.125994	2.407649	1.002311
C	-0.157932	-1.988941	0.786271
C	-2.273555	2.578231	0.243274
C	-2.320282	-0.213185	-3.168434
C	1.352238	2.266288	2.511948
C	4.040481	0.329626	-0.711355
C	-1.157726	-1.833375	1.922317
C	4.369181	1.793804	-0.497420
C	4.024443	2.674188	-1.690337
H	0.492169	-2.171265	-1.705335
H	0.452774	-0.444914	-2.037218
H	-3.514343	-0.833990	-1.492608
H	-1.956617	-1.596360	-1.554270
H	0.721742	0.228462	2.443664
H	1.673240	0.714970	1.073169
H	2.563176	-1.776613	-0.289678
H	2.708393	-1.554868	-2.033533
H	-3.587973	1.713555	-1.202628
H	-0.819541	3.197643	1.673921
H	-2.849725	3.489848	0.333671
H	-1.280121	-0.025436	-3.435392
H	-2.875601	0.702773	-3.371345
H	-2.700766	-0.984891	-3.837813
H	2.280655	2.032245	3.032191
H	0.633118	2.588276	3.265882
H	1.550716	3.112149	1.852546
H	4.351478	-0.258236	0.165231
H	4.610784	-0.058874	-1.569984
H	-1.247221	-0.822838	2.310649
H	-0.874120	-2.512688	2.721751
H	3.849802	2.152428	0.396003
H	5.437707	1.864931	-0.277777
H	4.543537	2.339182	-2.590124
H	4.315717	3.708939	-1.510274
H	2.955894	2.660855	-1.898724

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	1.787761
O2	C18	1.403479
O2	C11	1.400970
O3	C14	1.212100
N4	C14	1.361119
N4	C5	1.426993
N4	C8	1.460495
C5	C7	1.405051
C5	C6	1.396590
C6	C12	1.392896
C6	C9	1.506285
C7	C13	1.388416
C7	C10	1.508600
C8	C11	1.516676
C8	H22	1.092109
C8	H23	1.089636
C9	C16	1.527726
C9	H25	1.089051
C9	H24	1.092522
C10	C17	1.520767
C10	H27	1.088866
C10	H26	1.095445
C11	H29	1.100976
C11	H28	1.096361
C12	H30	1.083622
C12	C15	1.379321
C13	H31	1.081233
C13	C15	1.386410
C14	C19	1.521312
C15	H32	1.082215
C16	H33	1.090161
C16	H34	1.090198
C16	H35	1.090122
C17	H38	1.090727
C17	H37	1.090517
C17	H36	1.089673
C18	H39	1.100320
C18	H40	1.101554
C18	C20	1.515793
C19	H42	1.086735
C19	H41	1.086276
C20	H44	1.093183
C20	C21	1.522160
C20	H43	1.093879
C21	H46	1.089942
C21	H47	1.088761
C21	H45	1.091469

Total SCF energy

	Value	Units
Total Energy	-1328.97434792	Eh
Nuclear Repulsion	1982.62656884	Eh
Electronic Energy	-3311.60091676	Eh
One Electron Energy	-5756.47209822	Eh
Two Electron Energy	2444.87118146	Eh
Potential Energy	-2653.26930758	Eh
Kinetic Energy	1324.29495966	Eh
Virial Ratio	2.00353349
Dispersion correction	-0.027043486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.81889	-23.37516	0.44373
y	20.07774	-18.93469	1.14305
z	-11.00690	10.80857	-0.19834
μ [Debye]			3.15716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97434792	Eh
Final Single Point Energy	-1329.00139141
Nuclear Repulsion	1982.62656884	Eh
Dispersion correction	-0.027043486	Eh

Report data

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