pretilachlor_CONF182_gas

Title:	pretilachlor_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366607
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_CONF182_gas
Cl	-2.888739	-2.166271	1.412190
O	2.554991	0.244704	-0.956355
O	0.404331	-2.979608	0.830598
N	-0.137968	-0.976371	-0.058189
C	-0.892983	0.231495	-0.004373
C	-2.029517	0.360479	-0.811545
C	-0.491684	1.263544	0.855097
C	0.702445	-1.250297	-1.218516
C	-2.495632	-0.713662	-1.758886
C	0.721066	1.146381	1.743795
C	2.194902	-1.110089	-0.989684
C	-2.764841	1.538232	-0.739271
C	-1.267413	2.416902	0.906215
C	-0.245399	-1.957085	0.879830
C	-2.394081	2.557905	0.116281
C	-2.308066	-0.327831	-3.225092
C	1.591098	2.397688	1.761621
C	3.926475	0.435506	-0.726479
C	-1.253299	-1.748415	1.998942
C	4.307009	1.876290	-1.002128
C	5.785953	2.125123	-0.742622
H	0.505694	-2.267475	-1.562316
H	0.402941	-0.572161	-2.017146
H	-3.555521	-0.900997	-1.571302
H	-1.993960	-1.659204	-1.557459
H	0.399159	0.921342	2.767011
H	1.333542	0.304244	1.430033
H	2.488284	-1.632654	-0.070749
H	2.709205	-1.621382	-1.818343
H	-3.653328	1.643994	-1.350639
H	-0.986315	3.220336	1.574722
H	-2.985384	3.462403	0.173345
H	-2.857843	0.579964	-3.474577
H	-2.664346	-1.120906	-3.882807
H	-1.260032	-0.144615	-3.463029
H	2.508302	2.214848	2.321606
H	1.094197	3.247921	2.227891
H	1.864441	2.684797	0.748007
H	4.188032	0.166340	0.309113
H	4.522452	-0.224555	-1.376669
H	-1.294594	-0.731339	2.378540
H	-1.008827	-2.432328	2.806955
H	4.061665	2.119349	-2.038669
H	3.706978	2.539756	-0.376262
H	6.054804	3.158850	-0.955886
H	6.415651	1.488957	-1.366750
H	6.049023	1.927737	0.297652

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	1.787049
O2	C18	1.403644
O2	C11	1.402226
O3	C14	1.212488
N4	C14	1.361331
N4	C5	1.425442
N4	C8	1.458660
C5	C6	1.399955
C5	C7	1.401733
C6	C12	1.390333
C6	C9	1.506153
C7	C13	1.390900
C7	C10	1.508070
C8	H23	1.089670
C8	C11	1.516394
C8	H22	1.091586
C9	C16	1.527680
C9	H25	1.089173
C9	H24	1.092541
C10	C17	1.524153
C10	H27	1.087551
C10	H26	1.096010
C11	H29	1.101183
C11	H28	1.097082
C12	C15	1.381725
C12	H30	1.083681
C13	C15	1.383206
C13	H31	1.082323
C14	C19	1.520466
C15	H32	1.082133
C16	H35	1.090210
C16	H34	1.090180
C16	H33	1.090224
C17	H38	1.088376
C17	H37	1.089594
C17	H36	1.090081
C18	H39	1.101505
C18	H40	1.101642
C18	C20	1.515469
C19	H42	1.086457
C19	H41	1.086390
C20	H44	1.091757
C20	C21	1.522017
C20	H43	1.092561
C21	H45	1.089199
C21	H46	1.091221
C21	H47	1.091026

Total SCF energy

	Value	Units
Total Energy	-1328.97303001	Eh
Nuclear Repulsion	1971.76160656	Eh
Electronic Energy	-3300.73463657	Eh
One Electron Energy	-5734.72981878	Eh
Two Electron Energy	2433.99518221	Eh
Potential Energy	-2653.27474892	Eh
Kinetic Energy	1324.30171891	Eh
Virial Ratio	2.00352738
Dispersion correction	-0.027039046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.88666	-27.45650	0.43016
y	18.72024	-17.56092	1.15932
z	-11.26967	11.03152	-0.23816
μ [Debye]			3.20082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97303001	Eh
Final Single Point Energy	-1329.00006906
Nuclear Repulsion	1971.76160656	Eh
Dispersion correction	-0.027039046	Eh

Report data

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