pretilachlor_CONF1120_gas

Title:	pretilachlor_CONF1120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366665
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_CONF1120_gas
Cl	-1.229611	-0.989623	3.097492
O	2.669687	-0.274768	-1.396890
O	1.838390	-1.225533	1.597052
N	0.506217	0.264244	0.523206
C	-0.791891	0.669350	0.099305
C	-1.379915	0.077122	-1.025930
C	-1.445817	1.686262	0.814642
C	1.622120	1.139994	0.199698
C	-0.714152	-1.027485	-1.809032
C	-0.808471	2.334766	2.018305
C	2.125057	0.997454	-1.222570
C	-2.647271	0.505623	-1.411102
C	-2.698777	2.096406	0.378149
C	0.738319	-0.873630	1.241695
C	-3.299767	1.508581	-0.721738
C	-0.650828	-0.759968	-3.310654
C	-1.783909	2.756342	3.109713
C	3.178584	-0.508709	-2.682670
C	-0.481890	-1.694774	1.634182
C	3.763412	-1.905835	-2.740983
C	2.754401	-3.000885	-2.424571
H	1.308339	2.175736	0.346008
H	2.434226	0.940754	0.897662
H	-1.262794	-1.960721	-1.641770
H	0.296066	-1.203108	-1.444298
H	-0.077403	1.654942	2.454271
H	-0.240929	3.212823	1.690126
H	1.307250	1.187675	-1.935214
H	2.878775	1.781488	-1.397440
H	-3.129257	0.045895	-2.264909
H	-3.224933	2.876807	0.911180
H	-4.282723	1.832597	-1.037877
H	-0.131281	0.174517	-3.523938
H	-1.639208	-0.695555	-3.765150
H	-0.113197	-1.562501	-3.815950
H	-2.443574	3.565297	2.796487
H	-1.236379	3.112701	3.981732
H	-2.404074	1.917323	3.423613
H	2.385620	-0.403392	-3.440175
H	3.954033	0.231083	-2.933054
H	-0.146539	-2.696525	1.888441
H	-1.252969	-1.749542	0.870588
H	4.172304	-2.051551	-3.744422
H	4.608692	-1.970384	-2.051492
H	1.890304	-2.949291	-3.090982
H	2.394566	-2.923415	-1.399514
H	3.200445	-3.988189	-2.544450

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	1.788184
O2	C18	1.402475
O2	C11	1.394833
O3	C14	1.208417
N4	C8	1.454935
N4	C14	1.365597
N4	C5	1.424390
C5	C7	1.404790
C5	C6	1.400950
C6	C12	1.392179
C6	C9	1.508856
C7	C13	1.388760
C7	C10	1.508500
C8	C11	1.515292
C8	H22	1.092074
C8	H23	1.089205
C9	H24	1.095406
C9	C16	1.526579
C9	H25	1.088308
C10	H27	1.095805
C10	C17	1.523278
C10	H26	1.089352
C11	H28	1.101296
C11	H29	1.101535
C12	H30	1.082888
C12	C15	1.380905
C13	H31	1.081660
C13	C15	1.384369
C14	C19	1.522246
C15	H32	1.082189
C16	H33	1.090267
C16	H34	1.089776
C16	H35	1.090152
C17	H37	1.089586
C17	H36	1.089806
C17	H38	1.089537
C18	H40	1.100593
C18	H39	1.101679
C18	C20	1.515713
C19	H41	1.086560
C19	H42	1.086572
C20	C21	1.522286
C20	H43	1.093305
C20	H44	1.092732
C21	H46	1.089139
C21	H47	1.089998
C21	H45	1.092442

Total SCF energy

	Value	Units
Total Energy	-1328.97210547	Eh
Nuclear Repulsion	2000.30566998	Eh
Electronic Energy	-3329.27777546	Eh
One Electron Energy	-5791.86740430	Eh
Two Electron Energy	2462.58962884	Eh
Potential Energy	-2653.27177080	Eh
Kinetic Energy	1324.29966533	Eh
Virial Ratio	2.00352823
Dispersion correction	-0.028510601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.30811	-9.88919	-0.58109
y	2.33027	-1.59139	0.73888
z	-24.01415	22.65896	-1.35519
μ [Debye]			4.19214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97210547	Eh
Final Single Point Energy	-1329.00061607
Nuclear Repulsion	2000.30566998	Eh
Dispersion correction	-0.028510601	Eh

Report data

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