pretilachlor_CONF1573_gas

Title:	pretilachlor_CONF1573_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366632
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_CONF1573_gas
Cl	-2.744344	-2.920641	2.225990
O	2.020222	0.217957	-1.841253
O	-0.117388	-3.186501	1.060550
N	0.219449	-1.085763	0.301956
C	-0.320488	0.217192	0.097794
C	-1.057115	0.468674	-1.071888
C	-0.165179	1.192049	1.085661
C	1.503366	-1.506870	-0.256966
C	-1.201877	-0.608108	-2.117118
C	0.627191	0.958551	2.346344
C	2.434915	-0.382409	-0.647457
C	-1.648473	1.714440	-1.220471
C	-0.788993	2.425496	0.902429
C	-0.510323	-2.052680	0.936539
C	-1.522742	2.684704	-0.236606
C	-2.212704	-0.329497	-3.218461
C	1.776571	1.947998	2.524385
C	2.989471	1.035831	-2.449004
C	-1.857604	-1.583929	1.485347
C	3.309074	2.315430	-1.689574
C	2.093264	3.199327	-1.462847
H	2.011147	-2.109638	0.498145
H	1.348968	-2.162348	-1.119414
H	-1.467995	-1.552022	-1.633257
H	-0.220995	-0.780005	-2.566250
H	-0.042592	1.038992	3.208181
H	1.020908	-0.057505	2.366808
H	2.517887	0.342340	0.172718
H	3.433916	-0.828253	-0.770567
H	-2.226958	1.937447	-2.106530
H	-0.698693	3.188186	1.666455
H	-2.002498	3.646329	-0.364495
H	-1.937630	0.535362	-3.822863
H	-3.213047	-0.157274	-2.819704
H	-2.272081	-1.184432	-3.891020
H	2.481686	1.894161	1.694177
H	2.325852	1.738300	3.442140
H	1.424403	2.977691	2.581533
H	3.916649	0.465774	-2.613854
H	2.588802	1.288721	-3.433687
H	-2.476454	-1.156688	0.696312
H	-1.720197	-0.807065	2.237535
H	3.787827	2.082256	-0.733348
H	4.064568	2.855472	-2.267571
H	1.646651	3.505450	-2.410400
H	2.361300	4.104523	-0.917478
H	1.320729	2.685980	-0.892756

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	1.766822
O2	C11	1.399128
O2	C18	1.406315
O3	C14	1.206369
N4	C8	1.462248
N4	C14	1.367549
N4	C5	1.425099
C5	C7	1.396549
C5	C6	1.404998
C6	C12	1.386980
C6	C9	1.507621
C7	C13	1.394313
C7	C10	1.507214
C8	C11	1.511516
C8	H22	1.091496
C8	H23	1.094215
C9	H24	1.093578
C9	H25	1.092427
C9	C16	1.520642
C10	H27	1.089863
C10	C17	1.527016
C10	H26	1.094460
C11	H28	1.097649
C11	H29	1.100880
C12	C15	1.387520
C12	H30	1.081424
C13	C15	1.379484
C13	H31	1.083322
C14	C19	1.528425
C15	H32	1.082240
C16	H34	1.090575
C16	H35	1.089392
C16	H33	1.090389
C17	H37	1.089934
C17	H38	1.089750
C17	H36	1.090564
C18	H40	1.092744
C18	H39	1.100818
C18	C20	1.521924
C19	H41	1.089994
C19	H42	1.090039
C20	H44	1.093845
C20	C21	1.520156
C20	H43	1.094506
C21	H47	1.088733
C21	H46	1.090252
C21	H45	1.091344

Total SCF energy

	Value	Units
Total Energy	-1328.96817401	Eh
Nuclear Repulsion	2002.12694410	Eh
Electronic Energy	-3331.09511811	Eh
One Electron Energy	-5795.25228345	Eh
Two Electron Energy	2464.15716534	Eh
Potential Energy	-2653.26747665	Eh
Kinetic Energy	1324.29930264	Eh
Virial Ratio	2.00352554
Dispersion correction	-0.029291274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.88804	-19.99628	0.89176
y	26.06396	-24.03361	2.03035
z	-15.70606	15.01619	-0.68987
μ [Debye]			5.90303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96817401	Eh
Final Single Point Energy	-1328.99746528
Nuclear Repulsion	2002.1269441	Eh
Dispersion correction	-0.029291274	Eh

Report data

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