pretilachlor_CONF1735_gas

Title:	pretilachlor_CONF1735_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366612
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_CONF1735_gas
Cl	-2.446538	-2.948572	2.601789
O	2.606379	0.099374	-0.672465
O	-0.319022	-3.289682	0.675565
N	-0.064932	-1.162002	-0.034766
C	-0.560035	0.172205	-0.068257
C	-1.496961	0.537259	-1.039298
C	-0.090909	1.094059	0.882010
C	0.961498	-1.603970	-0.981107
C	-2.059916	-0.440022	-2.039814
C	0.867886	0.660047	1.962934
C	1.763168	-0.491944	-1.618028
C	-1.942369	1.856111	-1.071318
C	-0.567232	2.397065	0.816819
C	-0.673318	-2.137388	0.703885
C	-1.477627	2.779787	-0.156277
C	-1.549151	-0.220655	-3.462638
C	1.557055	1.786463	2.716976
C	3.378385	1.165703	-1.165899
C	-1.869076	-1.667672	1.530920
C	2.615829	2.474676	-1.315314
C	3.526175	3.586105	-1.817922
H	1.640235	-2.284304	-0.466186
H	0.496525	-2.183138	-1.786845
H	-3.148452	-0.338643	-2.041061
H	-1.857969	-1.468372	-1.738578
H	0.332071	0.036555	2.686838
H	1.624843	0.012544	1.525545
H	2.351236	-0.949763	-2.428383
H	1.101699	0.243665	-2.091658
H	-2.672200	2.152445	-1.815749
H	-0.225902	3.132917	1.532044
H	-1.834159	3.801125	-0.188550
H	-1.754484	0.792558	-3.808741
H	-2.030284	-0.911680	-4.154627
H	-0.473585	-0.379446	-3.535125
H	0.860207	2.395365	3.293206
H	2.101936	2.446930	2.041245
H	2.278063	1.373313	3.421243
H	4.196363	1.303355	-0.454067
H	3.840822	0.894426	-2.127595
H	-2.686187	-1.380246	0.867367
H	-1.631369	-0.795657	2.136948
H	1.771255	2.355069	-1.998750
H	2.183651	2.749789	-0.350980
H	2.986261	4.527502	-1.910060
H	3.943228	3.351465	-2.798461
H	4.362848	3.754219	-1.138110

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	1.766615
O2	C18	1.405890
O2	C11	1.398124
O3	C14	1.205864
N4	C14	1.366425
N4	C5	1.423502
N4	C8	1.464396
C5	C7	1.404600
C5	C6	1.397861
C6	C12	1.392402
C6	C9	1.507657
C7	C13	1.388869
C7	C10	1.508659
C8	H22	1.090267
C8	C11	1.511603
C8	H23	1.095833
C9	H24	1.093247
C9	H25	1.090426
C9	C16	1.527557
C10	H26	1.095389
C10	H27	1.087912
C10	C17	1.520640
C11	H28	1.100953
C11	H29	1.096808
C12	H30	1.083810
C12	C15	1.380747
C13	C15	1.386438
C13	H31	1.081449
C14	C19	1.527893
C15	H32	1.082261
C16	H33	1.090206
C16	H35	1.089638
C16	H34	1.089887
C17	H37	1.090745
C17	H36	1.090138
C17	H38	1.089283
C18	H39	1.093042
C18	H40	1.101044
C18	C20	1.522244
C19	H42	1.088203
C19	H41	1.091140
C20	H43	1.093021
C20	C21	1.522044
C20	H44	1.091973
C21	H47	1.091068
C21	H45	1.089139
C21	H46	1.091076

Total SCF energy

	Value	Units
Total Energy	-1328.96835322	Eh
Nuclear Repulsion	1988.74549720	Eh
Electronic Energy	-3317.71385041	Eh
One Electron Energy	-5768.32809135	Eh
Two Electron Energy	2450.61424093	Eh
Potential Energy	-2653.27493839	Eh
Kinetic Energy	1324.30658517	Eh
Virial Ratio	2.00352016
Dispersion correction	-0.028634748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.31111	-20.01204	0.29907
y	27.27368	-25.16023	2.11345
z	-19.80932	18.53549	-1.27382
μ [Debye]			6.31817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96835322	Eh
Final Single Point Energy	-1328.99698796
Nuclear Repulsion	1988.7454972	Eh
Dispersion correction	-0.028634748	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License