pretilachlor_CONF1007_gas

Title:	pretilachlor_CONF1007_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366682
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_CONF1007_gas
Cl	-1.402167	-2.431548	2.869492
O	2.648117	0.127072	-0.504310
O	0.037522	-3.121814	0.293835
N	-0.177949	-1.010092	-0.470124
C	-0.771691	0.286684	-0.419023
C	-1.650997	0.657779	-1.441212
C	-0.439076	1.174837	0.618664
C	0.851861	-1.251364	-1.477990
C	-2.137958	-0.309271	-2.489757
C	0.438719	0.738317	1.765625
C	2.286543	-1.137019	-0.981893
C	-2.158658	1.953308	-1.449159
C	-0.980042	2.454884	0.574482
C	-0.532435	-2.055630	0.328988
C	-1.820464	2.848993	-0.454233
C	-3.468338	-0.947683	-2.093293
C	0.899768	1.843685	2.703599
C	2.706924	1.152578	-1.463265
C	-1.749395	-1.859831	1.223738
C	3.286743	2.395142	-0.817384
C	4.695664	2.204645	-0.275073
H	0.721959	-2.256717	-1.882860
H	0.681572	-0.554036	-2.299166
H	-1.412772	-1.097882	-2.685196
H	-2.265765	0.225140	-3.433978
H	-0.090687	-0.010948	2.361420
H	1.315328	0.232321	1.366448
H	2.445110	-1.840630	-0.164187
H	2.943027	-1.445517	-1.810607
H	-2.832799	2.253108	-2.242906
H	-0.738943	3.165017	1.353181
H	-2.217754	3.855472	-0.470586
H	-4.230581	-0.192107	-1.903560
H	-3.366690	-1.544695	-1.186947
H	-3.834778	-1.605978	-2.881038
H	1.564198	1.427020	3.459489
H	0.072089	2.318780	3.231319
H	1.455182	2.620180	2.175295
H	3.334380	0.843379	-2.314279
H	1.711428	1.387709	-1.863525
H	-2.555198	-2.478682	0.826884
H	-2.106773	-0.835957	1.285062
H	3.279089	3.190996	-1.566491
H	2.616357	2.724675	-0.018887
H	4.723055	1.443772	0.502927
H	5.078427	3.131449	0.152120
H	5.384991	1.898030	-1.063737

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	1.776495
O2	C18	1.405246
O2	C11	1.398838
O3	C14	1.209477
N4	C14	1.362861
N4	C5	1.427154
N4	C8	1.460998
C5	C7	1.405789
C5	C6	1.398485
C6	C12	1.391466
C6	C9	1.507237
C7	C13	1.390366
C7	C10	1.508838
C8	H23	1.090685
C8	H22	1.091572
C8	C11	1.522334
C9	H24	1.089036
C9	C16	1.527961
C9	H25	1.092466
C10	H27	1.088034
C10	C17	1.521249
C10	H26	1.093911
C11	H28	1.090346
C11	H29	1.101322
C12	C15	1.380762
C12	H30	1.083688
C13	C15	1.385599
C13	H31	1.081106
C14	C19	1.523124
C15	H32	1.082177
C16	H33	1.089912
C16	H34	1.090054
C16	H35	1.090033
C17	H38	1.091116
C17	H37	1.090530
C17	H36	1.089241
C18	H40	1.098411
C18	H39	1.101603
C18	C20	1.515690
C19	H42	1.086185
C19	H41	1.090774
C20	C21	1.521660
C20	H43	1.092979
C20	H44	1.093438
C21	H46	1.089939
C21	H47	1.091410
C21	H45	1.088560

Total SCF energy

	Value	Units
Total Energy	-1328.97077318	Eh
Nuclear Repulsion	1996.15655909	Eh
Electronic Energy	-3325.12733227	Eh
One Electron Energy	-5783.28634626	Eh
Two Electron Energy	2458.15901399	Eh
Potential Energy	-2653.27118014	Eh
Kinetic Energy	1324.30040696	Eh
Virial Ratio	2.00352667
Dispersion correction	-0.028315459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.16780	-13.58650	-0.41870
y	19.71904	-18.28353	1.43551
z	-14.74849	13.43350	-1.31499
μ [Debye]			5.06143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97077318	Eh
Final Single Point Energy	-1328.99908864
Nuclear Repulsion	1996.15655909	Eh
Dispersion correction	-0.028315459	Eh

Report data

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