pretilachlor_CONF618_gas

Title:	pretilachlor_CONF618_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366524
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_CONF618_gas
Cl	-2.064635	-1.726378	2.737767
O	2.791990	0.096731	-1.282676
O	1.012466	-1.898179	1.789546
N	0.294900	-0.144028	0.558220
C	-0.818927	0.630491	0.106658
C	-1.187640	0.584363	-1.243248
C	-1.510091	1.434628	1.020357
C	1.573341	0.540457	0.752746
C	-0.444315	-0.241529	-2.256566
C	-1.093824	1.601282	2.458462
C	2.797749	-0.083488	0.108275
C	-2.290077	1.325716	-1.653049
C	-2.611781	2.154299	0.567472
C	0.117797	-1.334985	1.198793
C	-3.006573	2.098442	-0.755716
C	-0.970522	-1.668326	-2.397162
C	-0.410911	2.946639	2.701406
C	3.985049	-0.344692	-1.879173
C	-1.271806	-1.957057	1.154329
C	3.932066	-0.151398	-3.381002
C	2.909911	-1.030293	-4.087358
H	1.456154	1.554989	0.372461
H	1.778728	0.618123	1.824825
H	0.616489	-0.267402	-2.016720
H	-0.527625	0.257068	-3.225428
H	-1.980544	1.526159	3.091203
H	-0.437428	0.796585	2.785575
H	3.669238	0.423498	0.551586
H	2.882574	-1.141768	0.374087
H	-2.585604	1.296828	-2.695070
H	-3.165324	2.766288	1.269919
H	-3.866987	2.662942	-1.090478
H	-0.479403	-2.175394	-3.228341
H	-2.044833	-1.686034	-2.584386
H	-0.776186	-2.263226	-1.505187
H	-0.130476	3.054081	3.749361
H	-1.066132	3.779388	2.445152
H	0.493919	3.048733	2.102058
H	4.840150	0.212926	-1.467624
H	4.164576	-1.406468	-1.648785
H	-1.161579	-3.028406	0.999152
H	-1.932330	-1.545326	0.397778
H	3.744798	0.902247	-3.602763
H	4.929958	-0.371337	-3.769747
H	1.892607	-0.791825	-3.781811
H	3.081910	-2.086380	-3.871949
H	2.966917	-0.902543	-5.168462

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	1.785796
O2	C11	1.402589
O2	C18	1.405010
O3	C14	1.211036
N4	C8	1.463138
N4	C14	1.363847
N4	C5	1.429825
C5	C7	1.399711
C5	C6	1.400115
C6	C9	1.503810
C6	C12	1.390291
C7	C10	1.506386
C7	C13	1.391672
C8	H23	1.094335
C8	C11	1.517836
C8	H22	1.089782
C9	H25	1.092810
C9	C16	1.527223
C9	H24	1.087888
C10	C17	1.528194
C10	H27	1.088759
C10	H26	1.091914
C11	H28	1.101387
C11	H29	1.094444
C12	H30	1.083503
C12	C15	1.384080
C13	C15	1.381958
C13	H31	1.083685
C14	C19	1.523137
C15	H32	1.082145
C16	H35	1.089629
C16	H34	1.090647
C16	H33	1.090493
C17	H38	1.090119
C17	H36	1.090136
C17	H37	1.090161
C18	C20	1.515144
C18	H40	1.101216
C18	H39	1.100685
C19	H41	1.088126
C19	H42	1.085442
C20	H43	1.092893
C20	H44	1.093291
C20	C21	1.521905
C21	H47	1.090117
C21	H45	1.088638
C21	H46	1.091469

Total SCF energy

	Value	Units
Total Energy	-1328.97190809	Eh
Nuclear Repulsion	1975.33514362	Eh
Electronic Energy	-3304.30705170	Eh
One Electron Energy	-5741.87800357	Eh
Two Electron Energy	2437.57095187	Eh
Potential Energy	-2653.27087298	Eh
Kinetic Energy	1324.29896489	Eh
Virial Ratio	2.00352862
Dispersion correction	-0.027452599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.83414	-17.74732	0.08682
y	7.83966	-6.99895	0.84070
z	-22.29105	21.26071	-1.03035
μ [Debye]			3.38731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97190809	Eh
Final Single Point Energy	-1328.99936069
Nuclear Repulsion	1975.33514362	Eh
Dispersion correction	-0.027452599	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License