pretilachlor_CONF276_gas

Title:	pretilachlor_CONF276_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366582
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_CONF276_gas
Cl	-1.195621	-1.400622	2.904590
O	3.052415	0.744899	-1.188685
O	0.683822	-2.568645	0.179595
N	-0.204799	-0.515114	-0.119396
C	-1.347935	0.336882	-0.051483
C	-2.425452	0.104075	-0.916883
C	-1.364437	1.407877	0.847777
C	0.883939	-0.136529	-1.015945
C	-2.415940	-0.981942	-1.960488
C	-0.202429	1.744859	1.739703
C	2.247561	-0.031978	-0.340354
C	-3.534528	0.938613	-0.840795
C	-2.490261	2.224223	0.884530
C	-0.203098	-1.772643	0.400262
C	-3.571924	1.991778	0.055640
C	-2.012574	-0.447364	-3.334170
C	0.666751	2.858372	1.155167
C	4.355527	0.965586	-0.712566
C	-1.369414	-2.159874	1.297563
C	5.255274	-0.264111	-0.738659
C	5.337401	-0.920170	-2.109096
H	0.943524	-0.839361	-1.852037
H	0.628103	0.838667	-1.429332
H	-3.415973	-1.417267	-2.026985
H	-1.749715	-1.801517	-1.689133
H	-0.588246	2.063420	2.710568
H	0.401679	0.860481	1.935075
H	2.146244	0.444612	0.645177
H	2.663668	-1.029808	-0.176303
H	-4.377510	0.757608	-1.497389
H	-2.516694	3.050392	1.585165
H	-4.443633	2.630767	0.107324
H	-1.009685	-0.021518	-3.316497
H	-2.694755	0.334704	-3.667716
H	-2.024211	-1.242924	-4.079354
H	1.096856	2.578315	0.193420
H	1.491620	3.096865	1.827334
H	0.089784	3.770584	1.000425
H	4.780422	1.736322	-1.361002
H	4.328872	1.381120	0.306294
H	-1.342012	-3.237166	1.436295
H	-2.339275	-1.866544	0.902408
H	6.250803	0.057537	-0.419238
H	4.931228	-0.995661	0.006539
H	4.368436	-1.299800	-2.431659
H	6.033832	-1.758316	-2.101223
H	5.680295	-0.212927	-2.866458

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	1.785834
O2	C18	1.404811
O2	C11	1.403921
O3	C14	1.211998
N4	C14	1.360671
N4	C5	1.427329
N4	C8	1.460300
C5	C6	1.401485
C5	C7	1.398560
C6	C12	1.390069
C6	C9	1.506199
C7	C10	1.503114
C7	C13	1.391133
C8	C11	1.525391
C8	H22	1.093880
C8	H23	1.089655
C9	H24	1.092701
C9	C16	1.528228
C9	H25	1.090501
C10	C17	1.528747
C10	H27	1.088688
C10	H26	1.092206
C11	H29	1.093491
C11	H28	1.099397
C12	C15	1.383528
C12	H30	1.083742
C13	C15	1.382420
C13	H31	1.083579
C14	C19	1.521641
C15	H32	1.082060
C16	H33	1.089699
C16	H35	1.090115
C16	H34	1.090071
C17	H37	1.090457
C17	H38	1.090398
C17	H36	1.090128
C18	H40	1.100661
C18	H39	1.093178
C18	C20	1.523936
C19	H41	1.086534
C19	H42	1.087575
C20	H43	1.093876
C20	H44	1.093385
C20	C21	1.521596
C21	H47	1.091497
C21	H46	1.089755
C21	H45	1.089522

Total SCF energy

	Value	Units
Total Energy	-1328.97094290	Eh
Nuclear Repulsion	1959.21905197	Eh
Electronic Energy	-3288.18999487	Eh
One Electron Energy	-5709.54257579	Eh
Two Electron Energy	2421.35258092	Eh
Potential Energy	-2653.27082640	Eh
Kinetic Energy	1324.29988350	Eh
Virial Ratio	2.00352719
Dispersion correction	-0.027018037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.22840	-19.84308	-0.61468
y	9.81545	-9.05232	0.76312
z	-19.24367	18.92072	-0.32294
μ [Debye]			2.62247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9709429	Eh
Final Single Point Energy	-1328.99796094
Nuclear Repulsion	1959.21905197	Eh
Dispersion correction	-0.027018037	Eh

Report data

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