pretilachlor_CONF425_gas

Title:	pretilachlor_CONF425_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366551
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_CONF425_gas
Cl	-2.258016	-1.346844	2.523661
O	2.426957	0.570224	-1.210012
O	0.958882	-2.255409	1.651069
N	0.358647	-0.253473	0.794402
C	-0.616278	0.590385	0.186570
C	-0.961711	0.407216	-1.157993
C	-1.183376	1.619198	0.953792
C	1.694778	0.279398	1.032688
C	-0.375212	-0.675733	-2.028995
C	-0.796978	1.829966	2.397195
C	2.725071	-0.095490	-0.013068
C	-1.889105	1.278310	-1.721960
C	-2.098771	2.467907	0.344271
C	0.100324	-1.523748	1.206431
C	-2.450322	2.301769	-0.983782
C	-1.418724	-1.594635	-2.661114
C	-1.924350	2.323545	3.295535
C	3.394629	0.432980	-2.217140
C	-1.342481	-1.997405	1.132607
C	3.462675	-0.947642	-2.857771
C	4.467477	-0.973741	-4.001128
H	1.619493	1.365821	1.082916
H	2.045458	-0.071171	2.004254
H	0.344509	-1.276103	-1.476010
H	0.202276	-0.195910	-2.822571
H	-0.410167	0.900016	2.811918
H	0.033350	2.543322	2.441787
H	3.715117	0.206529	0.363019
H	2.749198	-1.184414	-0.132537
H	-2.163827	1.159961	-2.763054
H	-2.548701	3.270255	0.913153
H	-3.163370	2.973923	-1.442930
H	-0.934850	-2.355524	-3.273884
H	-2.110456	-1.051809	-3.304933
H	-2.017101	-2.112181	-1.910444
H	-2.249712	3.333427	3.046960
H	-1.594013	2.342430	4.333643
H	-2.790113	1.665279	3.230786
H	3.139076	1.171794	-2.981412
H	4.391385	0.705330	-1.834937
H	-1.351335	-3.081194	1.210776
H	-1.864281	-1.688437	0.231858
H	3.739850	-1.702249	-2.117228
H	2.470988	-1.223793	-3.225329
H	4.515851	-1.958745	-4.463664
H	5.472572	-0.725818	-3.655730
H	4.203084	-0.257904	-4.781317

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	1.787866
O2	C11	1.401685
O2	C18	1.403400
O3	C14	1.212498
N4	C8	1.458073
N4	C14	1.360183
N4	C5	1.425495
C5	C6	1.400259
C5	C7	1.403099
C6	C9	1.508444
C6	C12	1.391734
C7	C10	1.509019
C7	C13	1.389162
C8	C11	1.515140
C8	H23	1.090787
C8	H22	1.090186
C9	H24	1.088226
C9	H25	1.092468
C9	C16	1.527374
C10	C17	1.523681
C10	H26	1.089231
C10	H27	1.095587
C11	H28	1.101294
C11	H29	1.095724
C12	H30	1.083215
C12	C15	1.381065
C13	C15	1.383804
C13	H31	1.081585
C14	C19	1.520358
C15	H32	1.082148
C16	H33	1.090217
C16	H34	1.089796
C16	H35	1.090603
C17	H37	1.089563
C17	H36	1.089730
C17	H38	1.089519
C18	H39	1.093282
C18	H40	1.101715
C18	C20	1.523534
C19	H41	1.086640
C19	H42	1.085857
C20	H43	1.093006
C20	C21	1.522358
C20	H44	1.093070
C21	H46	1.091321
C21	H45	1.089272
C21	H47	1.091339

Total SCF energy

	Value	Units
Total Energy	-1328.97073883	Eh
Nuclear Repulsion	1982.78765867	Eh
Electronic Energy	-3311.75839751	Eh
One Electron Energy	-5756.84987448	Eh
Two Electron Energy	2445.09147698	Eh
Potential Energy	-2653.26946368	Eh
Kinetic Energy	1324.29872485	Eh
Virial Ratio	2.00352792
Dispersion correction	-0.027380468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.26366	-17.01745	0.24622
y	4.86421	-4.19042	0.67379
z	-21.02702	19.94767	-1.07935
μ [Debye]			3.29418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97073883	Eh
Final Single Point Energy	-1328.9981193
Nuclear Repulsion	1982.78765867	Eh
Dispersion correction	-0.027380468	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License