pretilachlor_CONF773_gas

Title:	pretilachlor_CONF773_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366487
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_CONF773_gas
Cl	0.144555	-1.323653	2.623313
O	2.467326	0.210459	-1.072153
O	0.309976	-2.731175	-0.498176
N	-0.319173	-0.561739	-0.617993
C	-1.305708	0.408745	-0.257533
C	-2.621269	0.228558	-0.707870
C	-0.941702	1.534799	0.493664
C	0.318389	-0.400221	-1.923223
C	-3.050390	-0.936556	-1.563774
C	0.475726	1.764325	0.947161
C	1.818594	-0.628126	-1.980477
C	-3.576749	1.181990	-0.374629
C	-1.930236	2.467570	0.793314
C	-0.264109	-1.780453	-0.013241
C	-3.235819	2.295969	0.369454
C	-3.225640	-0.543671	-3.030329
C	0.608138	2.343409	2.350253
C	3.865716	0.103677	-1.106758
C	-0.947604	-1.916163	1.339416
C	4.457108	0.819712	0.091415
C	4.130640	0.152211	1.420246
H	-0.141881	-1.073144	-2.655496
H	0.104926	0.619174	-2.244386
H	-4.001535	-1.318948	-1.184602
H	-2.350303	-1.769635	-1.501020
H	1.027658	0.831752	0.892842
H	0.967772	2.428467	0.229729
H	2.063108	-1.678181	-1.794411
H	2.123407	-0.407283	-3.016746
H	-4.599591	1.045130	-0.706097
H	-1.675890	3.345305	1.372558
H	-3.988197	3.032297	0.620349
H	-3.547434	-1.398806	-3.625129
H	-2.294298	-0.171282	-3.456603
H	-3.972628	0.242338	-3.142928
H	0.087869	1.724190	3.080460
H	0.218714	3.358479	2.430787
H	1.659327	2.383029	2.636833
H	4.175388	-0.952667	-1.093224
H	4.260991	0.535990	-2.038516
H	-1.127328	-2.971905	1.523514
H	-1.879799	-1.363428	1.423105
H	5.541266	0.857158	-0.044660
H	4.113833	1.857818	0.092313
H	4.580862	0.694982	2.251682
H	4.512532	-0.869529	1.451143
H	3.057364	0.103023	1.598456

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	1.786693
O2	C18	1.402888
O2	C11	1.396113
O3	C14	1.211861
N4	C14	1.361624
N4	C5	1.430043
N4	C8	1.461574
C5	C6	1.402131
C5	C7	1.401711
C6	C12	1.390332
C6	C9	1.508047
C7	C13	1.391780
C7	C10	1.505803
C8	H23	1.089898
C8	C11	1.518497
C8	H22	1.095855
C9	H24	1.093010
C9	H25	1.089991
C9	C16	1.528350
C10	H26	1.085022
C10	C17	1.523660
C10	H27	1.094487
C11	H28	1.094086
C11	H29	1.102514
C12	C15	1.382332
C12	H30	1.083885
C13	C15	1.383348
C13	H31	1.081959
C14	C19	1.521599
C15	H32	1.082220
C16	H34	1.089854
C16	H33	1.090227
C16	H35	1.090174
C17	H38	1.090273
C17	H37	1.090185
C17	H36	1.089640
C18	H39	1.100883
C18	H40	1.100595
C18	C20	1.515938
C19	H42	1.086972
C19	H41	1.086639
C20	H43	1.093306
C20	H44	1.093390
C20	C21	1.522475
C21	H47	1.089082
C21	H46	1.091214
C21	H45	1.090223

Total SCF energy

	Value	Units
Total Energy	-1328.97056402	Eh
Nuclear Repulsion	2003.78182921	Eh
Electronic Energy	-3332.75239323	Eh
One Electron Energy	-5799.07310893	Eh
Two Electron Energy	2466.32071570	Eh
Potential Energy	-2653.26747805	Eh
Kinetic Energy	1324.29691403	Eh
Virial Ratio	2.00352916
Dispersion correction	-0.028389151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.03063	-9.63271	-0.60208
y	10.31375	-9.53743	0.77632
z	-11.08707	10.42820	-0.65887
μ [Debye]			3.00671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97056402	Eh
Final Single Point Energy	-1328.99895317
Nuclear Repulsion	2003.78182921	Eh
Dispersion correction	-0.028389151	Eh

Report data

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