pretilachlor_CONF150_gas

Title:	pretilachlor_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366642
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_CONF150_gas
Cl	-2.040352	-1.585664	2.523956
O	2.046816	-0.331272	-2.184075
O	0.356315	-3.175542	0.638136
N	0.343062	-0.944760	0.279415
C	-0.371302	0.273380	0.091698
C	-1.039437	0.516927	-1.115146
C	-0.343785	1.228893	1.118778
C	1.797022	-0.921562	0.178847
C	-1.101392	-0.478127	-2.246639
C	0.388832	0.972799	2.412368
C	2.341682	-1.283722	-1.195372
C	-1.669391	1.746854	-1.279234
C	-0.985309	2.443036	0.906730
C	-0.256948	-2.132464	0.564709
C	-1.639842	2.704323	-0.283928
C	-2.523989	-0.825288	-2.680833
C	-0.276511	1.565455	3.648285
C	3.112425	0.488908	-2.593165
C	-1.752687	-2.104800	0.837932
C	3.494502	1.586384	-1.609442
C	2.377153	2.581760	-1.335843
H	2.138571	0.073680	0.464606
H	2.204931	-1.625590	0.905907
H	-0.572894	-1.394097	-1.990573
H	-0.555552	-0.065495	-3.097323
H	0.500418	-0.100097	2.563411
H	1.406658	1.370224	2.328337
H	3.426060	-1.436874	-1.099593
H	1.917769	-2.243148	-1.504577
H	-2.179744	1.961921	-2.209972
H	-0.976681	3.198331	1.681108
H	-2.127754	3.658376	-0.434815
H	-2.505186	-1.556815	-3.488615
H	-3.069162	0.044870	-3.045290
H	-3.109170	-1.252630	-1.865986
H	-0.272492	2.655278	3.647949
H	0.250916	1.245447	4.546488
H	-1.310497	1.232366	3.730811
H	3.998861	-0.121234	-2.820156
H	2.793751	0.945368	-3.534384
H	-2.138518	-3.115076	0.733331
H	-2.309253	-1.429528	0.194447
H	3.848951	1.144284	-0.672670
H	4.359878	2.108733	-2.028399
H	2.077936	3.095480	-2.251089
H	2.693419	3.342642	-0.622088
H	1.487288	2.099553	-0.932588

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	1.787437
O2	C18	1.405551
O2	C11	1.404151
O3	C14	1.212227
N4	C14	1.360899
N4	C8	1.457619
N4	C5	1.424577
C5	C6	1.400783
C5	C7	1.403088
C6	C12	1.391577
C6	C9	1.508061
C7	C13	1.389482
C7	C10	1.508538
C8	H22	1.090330
C8	H23	1.091174
C8	C11	1.521937
C9	H24	1.088063
C9	H25	1.091728
C9	C16	1.527360
C10	H27	1.095891
C10	H26	1.089207
C10	C17	1.523618
C11	H28	1.099320
C11	H29	1.093530
C12	C15	1.381396
C12	H30	1.083045
C13	H31	1.081761
C13	C15	1.383601
C14	C19	1.520740
C15	H32	1.082147
C16	H33	1.089953
C16	H34	1.089595
C16	H35	1.090428
C17	H36	1.089830
C17	H38	1.089443
C17	H37	1.089657
C18	H40	1.093527
C18	C20	1.522546
C18	H39	1.099803
C19	H41	1.086492
C19	H42	1.086200
C20	H44	1.094189
C20	C21	1.521216
C20	H43	1.094819
C21	H47	1.089494
C21	H45	1.091382
C21	H46	1.090143

Total SCF energy

	Value	Units
Total Energy	-1328.96891379	Eh
Nuclear Repulsion	2030.43227303	Eh
Electronic Energy	-3359.40118683	Eh
One Electron Energy	-5852.11542753	Eh
Two Electron Energy	2492.71424070	Eh
Potential Energy	-2653.27008045	Eh
Kinetic Energy	1324.30116665	Eh
Virial Ratio	2.00352469
Dispersion correction	-0.030118559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.89403	-13.51906	0.37497
y	15.87821	-14.64852	1.22968
z	-13.74727	13.07245	-0.67482
μ [Debye]			3.69052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96891379	Eh
Final Single Point Energy	-1328.99903235
Nuclear Repulsion	2030.43227303	Eh
Dispersion correction	-0.030118559	Eh

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