pretilachlor_CONF1720_gas

Title:	pretilachlor_CONF1720_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366617
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_CONF1720_gas
Cl	-1.760923	-3.278600	1.997476
O	3.082393	0.143731	-1.710083
O	0.710462	-2.104124	1.060150
N	-0.050805	-0.129493	0.274504
C	-1.126589	0.784955	0.085856
C	-1.894450	0.737349	-1.085990
C	-1.375156	1.746193	1.075853
C	1.301070	0.303627	-0.059616
C	-1.682704	-0.299681	-2.161174
C	-0.574016	1.831301	2.349131
C	1.775425	-0.247560	-1.404750
C	-2.897563	1.686924	-1.255792
C	-2.397837	2.664765	0.870935
C	-0.211265	-1.351097	0.863759
C	-3.149669	2.643905	-0.290010
C	-2.944574	-1.084605	-2.512437
C	0.369951	3.032616	2.373454
C	4.090668	-0.594803	-1.062084
C	-1.647136	-1.677299	1.265171
C	5.437034	-0.205735	-1.638949
C	5.785444	1.262513	-1.438274
H	1.307575	1.393414	-0.094969
H	1.976948	-0.003127	0.740361
H	-0.903415	-1.000449	-1.866046
H	-1.309590	0.196252	-3.062327
H	-1.266338	1.908768	3.191684
H	-0.000160	0.919296	2.513744
H	1.673647	-1.341166	-1.408437
H	1.138508	0.146553	-2.199939
H	-3.491139	1.677811	-2.161500
H	-2.606515	3.405131	1.634364
H	-3.937464	3.370183	-0.440591
H	-3.358853	-1.590031	-1.639349
H	-2.721940	-1.846302	-3.259271
H	-3.728275	-0.447657	-2.921317
H	0.919022	3.072480	3.314185
H	-0.175500	3.970414	2.267000
H	1.099009	2.985111	1.564944
H	4.091265	-0.411497	0.022404
H	3.922201	-1.672886	-1.197036
H	-2.309026	-1.646229	0.400000
H	-2.021968	-0.941666	1.977885
H	6.193944	-0.834664	-1.162751
H	5.456270	-0.454236	-2.703211
H	5.069954	1.914074	-1.937691
H	6.774671	1.487043	-1.837321
H	5.792320	1.525811	-0.378604

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	1.764478
O2	C11	1.398035
O2	C18	1.407819
O3	C14	1.206317
N4	C8	1.458354
N4	C14	1.365754
N4	C5	1.424470
C5	C7	1.402091
C5	C6	1.401820
C6	C12	1.391676
C6	C9	1.508737
C7	C10	1.506753
C7	C13	1.389835
C8	H22	1.090380
C8	H23	1.091271
C8	C11	1.529119
C9	H25	1.094185
C9	H24	1.088792
C9	C16	1.527026
C10	H26	1.093255
C10	C17	1.528013
C10	H27	1.090028
C11	H28	1.098338
C11	H29	1.092389
C12	C15	1.382789
C12	H30	1.082923
C13	H31	1.083749
C13	C15	1.383286
C14	C19	1.526193
C15	H32	1.082024
C16	H33	1.090580
C16	H34	1.089729
C16	H35	1.089529
C17	H37	1.090098
C17	H36	1.089974
C17	H38	1.089711
C18	H39	1.099871
C18	H40	1.099480
C18	C20	1.515536
C19	H42	1.090695
C19	H41	1.089764
C20	H43	1.093265
C20	H44	1.093058
C20	C21	1.522305
C21	H47	1.091913
C21	H46	1.090056
C21	H45	1.088979

Total SCF energy

	Value	Units
Total Energy	-1328.97041801	Eh
Nuclear Repulsion	1912.20587879	Eh
Electronic Energy	-3241.17629680	Eh
One Electron Energy	-5615.18909886	Eh
Two Electron Energy	2374.01280206	Eh
Potential Energy	-2653.26664912	Eh
Kinetic Energy	1324.29623112	Eh
Virial Ratio	2.00352956
Dispersion correction	-0.024967305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.80204	-19.48648	-0.68444
y	19.07257	-17.60227	1.47030
z	-13.05915	12.63839	-0.42076
μ [Debye]			4.25876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97041801	Eh
Final Single Point Energy	-1328.99538531
Nuclear Repulsion	1912.20587879	Eh
Dispersion correction	-0.024967305	Eh

Report data

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