pretilachlor_CONF70_gas

Title:	pretilachlor_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366503
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_CONF70_gas
Cl	-2.030306	-2.332084	1.435025
O	2.833542	0.573807	-0.774003
O	1.210920	-2.155626	0.404125
N	0.015770	-0.403223	-0.399102
C	-1.006882	0.577194	-0.230846
C	-2.230576	0.388762	-0.894184
C	-0.760739	1.728430	0.529314
C	0.746763	-0.385565	-1.657915
C	-2.499286	-0.837799	-1.730766
C	0.534301	1.983133	1.261871
C	1.825146	0.689057	-1.730690
C	-3.197620	1.380273	-0.786904
C	-1.763307	2.691289	0.610094
C	0.320342	-1.344760	0.535875
C	-2.968029	2.524696	-0.043256
C	-3.926493	-1.366069	-1.646309
C	0.358787	2.165338	2.768802
C	3.766761	-0.457606	-1.002409
C	-0.554788	-1.383553	1.779020
C	4.878688	-0.342921	0.020017
C	5.644796	0.970746	-0.055435
H	1.163081	-1.377499	-1.828710
H	0.038225	-0.195445	-2.468036
H	-1.818949	-1.637261	-1.440867
H	-2.265423	-0.610331	-2.776868
H	1.258536	1.194329	1.071179
H	0.986252	2.891501	0.853034
H	2.238055	0.677645	-2.751626
H	1.366574	1.671445	-1.588015
H	-4.147771	1.259683	-1.289818
H	-1.587441	3.591388	1.186615
H	-3.732349	3.287827	0.024901
H	-4.009945	-2.304131	-2.194495
H	-4.656114	-0.680454	-2.076607
H	-4.210989	-1.555901	-0.612187
H	-0.060861	1.276771	3.241650
H	-0.301082	2.998781	3.008672
H	1.320854	2.362759	3.241306
H	3.296847	-1.443354	-0.921957
H	4.184127	-0.370262	-2.018274
H	-0.875791	-0.407656	2.130854
H	-0.008297	-1.897453	2.565291
H	4.456174	-0.480704	1.019006
H	5.560905	-1.182354	-0.139414
H	6.087208	1.113646	-1.043784
H	6.455844	0.994504	0.672703
H	4.995520	1.822994	0.142164

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	1.787511
O2	C18	1.409567
O2	C11	1.394774
O3	C14	1.211607
N4	C5	1.426655
N4	C14	1.361410
N4	C8	1.455772
C5	C6	1.404618
C5	C7	1.401347
C6	C12	1.389164
C6	C9	1.508816
C7	C13	1.392396
C7	C10	1.509517
C8	H23	1.092917
C8	H22	1.089231
C8	C11	1.524145
C9	H24	1.089054
C9	C16	1.524179
C9	H25	1.095793
C10	H27	1.093865
C10	C17	1.528020
C10	H26	1.087700
C11	H28	1.101333
C11	H29	1.093495
C12	C15	1.383990
C12	H30	1.081782
C13	H31	1.083274
C13	C15	1.380570
C14	C19	1.520778
C15	H32	1.082220
C16	H34	1.089757
C16	H33	1.089694
C16	H35	1.089212
C17	H38	1.089866
C17	H37	1.089767
C17	H36	1.090523
C18	H39	1.094984
C18	H40	1.101728
C18	C20	1.514889
C19	H41	1.085912
C19	H42	1.086723
C20	H43	1.093381
C20	H44	1.093383
C20	C21	1.522608
C21	H46	1.090206
C21	H47	1.089464
C21	H45	1.092237

Total SCF energy

	Value	Units
Total Energy	-1328.97319147	Eh
Nuclear Repulsion	1986.16120538	Eh
Electronic Energy	-3315.13439685	Eh
One Electron Energy	-5763.61593500	Eh
Two Electron Energy	2448.48153814	Eh
Potential Energy	-2653.26298728	Eh
Kinetic Energy	1324.28979581	Eh
Virial Ratio	2.00353653
Dispersion correction	-0.027363602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.63344	-17.95299	-0.31956
y	13.03107	-11.97768	1.05339
z	-6.27484	5.79700	-0.47784
μ [Debye]			3.05024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97319147	Eh
Final Single Point Energy	-1329.00055508
Nuclear Repulsion	1986.16120538	Eh
Dispersion correction	-0.027363602	Eh

Report data

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