pretilachlor_CONF467_gas

Title:	pretilachlor_CONF467_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366548
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_CONF467_gas
Cl	-2.709089	-2.271126	1.203221
O	2.583760	0.612652	-0.621950
O	0.591568	-2.780798	0.412690
N	-0.063613	-0.712076	-0.213856
C	-0.981864	0.372856	-0.090868
C	-2.105296	0.390161	-0.934076
C	-0.753136	1.389619	0.841203
C	0.797176	-0.770858	-1.391519
C	-2.339174	-0.709962	-1.940368
C	0.437953	1.407052	1.764781
C	2.283416	-0.666931	-1.110000
C	-2.993854	1.450928	-0.824635
C	-1.684762	2.421168	0.930722
C	-0.106111	-1.806015	0.594649
C	-2.789743	2.457936	0.104163
C	-3.798213	-0.964367	-2.293167
C	1.265653	2.683602	1.644152
C	3.850141	0.728758	-0.026979
C	-1.083863	-1.778284	1.759430
C	5.018893	0.684724	-1.001496
C	6.339545	0.921037	-0.281288
H	0.620651	-1.705647	-1.929545
H	0.504079	0.046027	-2.051272
H	-1.914089	-1.641263	-1.566312
H	-1.784923	-0.479513	-2.856802
H	0.089205	1.302312	2.797567
H	1.082399	0.553536	1.568211
H	2.591163	-1.446180	-0.403368
H	2.804941	-0.870928	-2.056178
H	-3.869336	1.489046	-1.458616
H	-1.537304	3.208024	1.660288
H	-3.500946	3.269539	0.185614
H	-4.251224	-0.136279	-2.838063
H	-4.390895	-1.144541	-1.396562
H	-3.879180	-1.845609	-2.928652
H	2.138556	2.635378	2.295877
H	0.698438	3.570352	1.926502
H	1.610766	2.819086	0.620739
H	3.852745	1.690770	0.492367
H	3.987878	-0.047922	0.741864
H	-1.182000	-0.805276	2.232837
H	-0.754069	-2.510128	2.492011
H	5.054300	-0.280692	-1.513898
H	4.870390	1.443505	-1.774255
H	6.352109	1.889182	0.222465
H	7.179168	0.903143	-0.975068
H	6.524512	0.155726	0.474717

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	1.787071
O2	C18	1.403991
O2	C11	1.402046
O3	C14	1.212463
N4	C14	1.360951
N4	C5	1.426670
N4	C8	1.459898
C5	C6	1.404777
C5	C7	1.398170
C6	C12	1.388070
C6	C9	1.509170
C7	C10	1.507313
C7	C13	1.392851
C8	C11	1.516233
C8	H23	1.090175
C8	H22	1.092915
C9	H25	1.095515
C9	C16	1.522493
C9	H24	1.089925
C10	C17	1.526178
C10	H27	1.087401
C10	H26	1.095099
C11	H28	1.096023
C11	H29	1.099480
C12	C15	1.385060
C12	H30	1.081598
C13	C15	1.380411
C13	H31	1.083122
C14	C19	1.521014
C15	H32	1.082194
C16	H34	1.089787
C16	H35	1.089488
C16	H33	1.089890
C17	H38	1.088500
C17	H37	1.089853
C17	H36	1.090427
C18	C20	1.522368
C18	H39	1.093249
C18	H40	1.101509
C19	H42	1.086754
C19	H41	1.086503
C20	C21	1.522716
C20	H44	1.093141
C20	H43	1.093544
C21	H45	1.091435
C21	H46	1.089320
C21	H47	1.091539

Total SCF energy

	Value	Units
Total Energy	-1328.97219337	Eh
Nuclear Repulsion	1968.06287316	Eh
Electronic Energy	-3297.03506653	Eh
One Electron Energy	-5727.43296134	Eh
Two Electron Energy	2430.39789481	Eh
Potential Energy	-2653.26533485	Eh
Kinetic Energy	1324.29314149	Eh
Virial Ratio	2.00353324
Dispersion correction	-0.026960274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.66476	-25.23665	0.42811
y	15.39390	-14.33174	1.06216
z	-7.51597	7.38497	-0.13100
μ [Debye]			2.92982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97219337	Eh
Final Single Point Energy	-1328.99915364
Nuclear Repulsion	1968.06287316	Eh
Dispersion correction	-0.026960274	Eh

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