pretilachlor_CONF520_gas

Title:	pretilachlor_CONF520_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366540
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_CONF520_gas
Cl	-1.028250	-0.964464	3.239439
O	2.324937	-0.301419	-1.655003
O	1.931964	-0.625486	1.701948
N	0.393867	0.343578	0.354710
C	-0.990469	0.593667	0.103987
C	-1.634424	-0.051190	-0.958751
C	-1.674573	1.502889	0.920324
C	1.350624	1.309171	-0.175443
C	-0.930602	-1.006901	-1.883082
C	-1.012805	2.264433	2.038471
C	2.627858	0.736669	-0.769975
C	-2.982313	0.213448	-1.175597
C	-3.021470	1.738575	0.666609
C	0.799824	-0.571032	1.275276
C	-3.675693	1.098243	-0.369681
C	-0.614203	-0.370933	-3.234761
C	-0.760503	3.725461	1.669111
C	3.460458	-0.883525	-2.239554
C	-0.243338	-1.570202	1.753897
C	3.068449	-2.154662	-2.966760
C	2.555220	-3.249673	-2.042032
H	0.817263	1.867943	-0.944410
H	1.644091	2.029003	0.596469
H	-1.568517	-1.881078	-2.037797
H	-0.003701	-1.364990	-1.440654
H	-1.657704	2.221809	2.918695
H	-0.077159	1.796790	2.341106
H	3.131134	1.569027	-1.287946
H	3.303839	0.393878	0.017823
H	-3.493687	-0.291877	-1.986636
H	-3.564223	2.428071	1.302579
H	-4.727114	1.284307	-0.545737
H	-0.128772	-1.090498	-3.894430
H	0.060489	0.475330	-3.119882
H	-1.518520	-0.017713	-3.731161
H	-0.111736	3.811860	0.797143
H	-0.284086	4.255999	2.493727
H	-1.690269	4.243796	1.433635
H	3.936612	-0.180112	-2.939076
H	4.210136	-1.120134	-1.469236
H	0.269515	-2.493809	2.010813
H	-1.026655	-1.775628	1.029026
H	2.321086	-1.919990	-3.729402
H	3.950582	-2.511632	-3.504664
H	2.333781	-4.160808	-2.597650
H	1.644415	-2.946947	-1.527799
H	3.294577	-3.499676	-1.279606

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	1.786012
O2	C11	1.397377
O2	C18	1.403551
O3	C14	1.211097
N4	C8	1.459046
N4	C14	1.359689
N4	C5	1.428913
C5	C7	1.400389
C5	C6	1.399975
C6	C9	1.504373
C6	C12	1.390633
C7	C13	1.390702
C7	C10	1.506034
C8	C11	1.520708
C8	H23	1.095504
C8	H22	1.089959
C9	C16	1.526958
C9	H24	1.093187
C9	H25	1.087711
C10	H27	1.088904
C10	C17	1.527968
C10	H26	1.092019
C11	H29	1.093198
C11	H28	1.101998
C12	H30	1.083809
C12	C15	1.383163
C13	H31	1.083717
C13	C15	1.382725
C14	C19	1.521711
C15	H32	1.082174
C16	H35	1.090397
C16	H33	1.090220
C16	H34	1.088378
C17	H37	1.090154
C17	H38	1.090222
C17	H36	1.090271
C18	C20	1.516011
C18	H40	1.100632
C18	H39	1.100383
C19	H42	1.086841
C19	H41	1.087232
C20	C21	1.522358
C20	H44	1.093127
C20	H43	1.093273
C21	H46	1.088873
C21	H47	1.091075
C21	H45	1.089914

Total SCF energy

	Value	Units
Total Energy	-1328.97123866	Eh
Nuclear Repulsion	2002.35808614	Eh
Electronic Energy	-3331.32932481	Eh
One Electron Energy	-5796.15160545	Eh
Two Electron Energy	2464.82228064	Eh
Potential Energy	-2653.28216662	Eh
Kinetic Energy	1324.31092795	Eh
Virial Ratio	2.00351905
Dispersion correction	-0.028720450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.51958	-11.82437	-0.30479
y	2.56927	-2.18303	0.38624
z	-24.91847	23.75633	-1.16213
μ [Debye]			3.20773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97123866	Eh
Final Single Point Energy	-1328.99995911
Nuclear Repulsion	2002.35808614	Eh
Dispersion correction	-0.028720450	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License