pretilachlor_CONF832_gas

Title:	pretilachlor_CONF832_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366474
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_CONF832_gas
Cl	-2.405374	-2.530457	1.133396
O	2.747827	0.344586	-0.739447
O	0.685448	-2.683702	-0.154246
N	-0.036219	-0.557322	-0.429337
C	-1.013050	0.436677	-0.112386
C	-2.248469	0.399649	-0.779616
C	-0.721315	1.430864	0.825143
C	0.680090	-0.418862	-1.694129
C	-2.542453	-0.653377	-1.820357
C	0.597981	1.526849	1.543680
C	2.188912	-0.576500	-1.632556
C	-3.188344	1.376136	-0.477048
C	-1.699131	2.381830	1.105475
C	0.023262	-1.745044	0.231633
C	-2.920092	2.358406	0.462081
C	-4.015089	-1.000256	-1.991832
C	1.389710	2.763215	1.124187
C	4.133925	0.181997	-0.594665
C	-0.789502	-1.866295	1.512172
C	4.668400	1.159710	0.431421
C	6.168374	0.997103	0.631527
H	0.310431	-1.148497	-2.421297
H	0.438791	0.571426	-2.079477
H	-2.006456	-1.570836	-1.579048
H	-2.138599	-0.319412	-2.782256
H	0.410106	1.565767	2.620636
H	1.206489	0.644290	1.359730
H	2.455994	-1.601479	-1.360160
H	2.563038	-0.408525	-2.655113
H	-4.150412	1.368892	-0.970787
H	-1.493204	3.148942	1.842566
H	-3.669634	3.104176	0.692607
H	-4.121639	-1.842156	-2.674904
H	-4.596760	-0.177428	-2.406968
H	-4.462191	-1.285073	-1.039556
H	2.324012	2.827912	1.681453
H	0.831194	3.681984	1.304112
H	1.637766	2.719074	0.065624
H	4.369762	-0.847163	-0.282951
H	4.645787	0.339540	-1.557222
H	-0.936499	-0.928172	2.040683
H	-0.289442	-2.580229	2.162460
H	4.441552	2.179879	0.112828
H	4.147775	1.003830	1.379658
H	6.717585	1.171183	-0.294971
H	6.419146	-0.006397	0.978670
H	6.546089	1.701929	1.371304

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	1.787631
O2	C18	1.403091
O2	C11	1.399439
O3	C14	1.211805
N4	C5	1.429227
N4	C14	1.360552
N4	C8	1.460126
C5	C7	1.397311
C5	C6	1.404574
C6	C12	1.388683
C6	C9	1.509448
C7	C13	1.392496
C7	C10	1.505341
C8	C11	1.518284
C8	H23	1.089674
C8	H22	1.094435
C9	H24	1.089612
C9	C16	1.522625
C9	H25	1.095391
C10	H26	1.093913
C10	H27	1.087672
C10	C17	1.526896
C11	H28	1.093670
C11	H29	1.101730
C12	H30	1.081391
C12	C15	1.385199
C13	H31	1.083591
C13	C15	1.380308
C14	C19	1.521535
C15	H32	1.082187
C16	H35	1.089886
C16	H33	1.089374
C16	H34	1.089828
C17	H36	1.089794
C17	H37	1.090160
C17	H38	1.088134
C18	H39	1.100888
C18	H40	1.101516
C18	C20	1.514740
C19	H42	1.087491
C19	H41	1.086741
C20	C21	1.521974
C20	H43	1.092569
C20	H44	1.092933
C21	H45	1.091025
C21	H47	1.089366
C21	H46	1.091058

Total SCF energy

	Value	Units
Total Energy	-1328.97220591	Eh
Nuclear Repulsion	1969.52450840	Eh
Electronic Energy	-3298.49671431	Eh
One Electron Energy	-5730.42763685	Eh
Two Electron Energy	2431.93092254	Eh
Potential Energy	-2653.27498522	Eh
Kinetic Energy	1324.30277931	Eh
Virial Ratio	2.00352595
Dispersion correction	-0.027108719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.58255	-23.26356	0.31899
y	17.06320	-15.90442	1.15878
z	-5.78888	5.66038	-0.12850
μ [Debye]			3.07236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97220591	Eh
Final Single Point Energy	-1328.99931463
Nuclear Repulsion	1969.5245084	Eh
Dispersion correction	-0.027108719	Eh

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