pretilachlor_CONF37_gas

Title:	pretilachlor_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366562
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_CONF37_gas
Cl	-2.838567	-2.192671	0.988107
O	2.625921	0.410259	-0.463221
O	0.491337	-3.137478	1.339037
N	0.187025	-1.238405	0.145062
C	-0.427804	0.040848	0.013331
C	-1.299691	0.264785	-1.061033
C	-0.118749	1.056930	0.930994
C	1.239348	-1.596847	-0.795394
C	-1.645093	-0.826323	-2.044200
C	0.791217	0.825241	2.112654
C	2.600529	-0.987996	-0.490016
C	-1.842072	1.536070	-1.215286
C	-0.710141	2.302384	0.751733
C	-0.136278	-2.123067	1.130235
C	-1.553840	2.546179	-0.316848
C	-3.096931	-0.824145	-2.508081
C	1.711137	1.990810	2.454831
C	2.406672	1.044234	-1.698603
C	-1.380419	-1.816685	1.950671
C	2.565272	2.541127	-1.524520
C	3.951513	2.962744	-1.060267
H	1.346236	-2.681124	-0.794786
H	0.915501	-1.316721	-1.799128
H	-1.428379	-1.797769	-1.601351
H	-0.992698	-0.740855	-2.920854
H	0.178922	0.595326	2.992727
H	1.405156	-0.056947	1.944180
H	2.937578	-1.326018	0.491991
H	3.314248	-1.382756	-1.230420
H	-2.511122	1.738002	-2.041048
H	-0.500792	3.100873	1.451194
H	-1.993772	3.526524	-0.445217
H	-3.347217	0.052113	-3.105404
H	-3.776928	-0.857335	-1.657755
H	-3.292107	-1.698838	-3.127996
H	2.384435	1.707450	3.263628
H	1.167353	2.873491	2.789793
H	2.319064	2.268164	1.595837
H	3.121291	0.672178	-2.450238
H	1.398284	0.839737	-2.082222
H	-1.463503	-0.781229	2.268112
H	-1.382341	-2.467536	2.820611
H	2.336468	3.009191	-2.485567
H	1.802552	2.895802	-0.826446
H	4.196249	2.536634	-0.088227
H	4.022333	4.047082	-0.974273
H	4.720178	2.638677	-1.764202

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	1.787202
O2	C18	1.405761
O2	C11	1.398742
O3	C14	1.211003
N4	C14	1.362981
N4	C5	1.425432
N4	C8	1.456132
C5	C7	1.403582
C5	C6	1.401639
C6	C12	1.390732
C6	C9	1.508786
C7	C13	1.390336
C7	C10	1.509317
C8	H22	1.089533
C8	H23	1.091251
C8	C11	1.522094
C9	H25	1.096105
C9	C16	1.524147
C9	H24	1.089398
C10	H27	1.087916
C10	C17	1.523775
C10	H26	1.096492
C11	H28	1.091878
C11	H29	1.101557
C12	C15	1.382240
C12	H30	1.081798
C13	C15	1.383159
C13	H31	1.081969
C14	C19	1.521470
C15	H32	1.082171
C16	H34	1.089290
C16	H35	1.089714
C16	H33	1.089617
C17	H38	1.088288
C17	H37	1.089507
C17	H36	1.089851
C18	C20	1.515304
C18	H40	1.098102
C18	H39	1.101844
C19	H42	1.086465
C19	H41	1.086205
C20	H44	1.093089
C20	C21	1.521498
C20	H43	1.093182
C21	H46	1.090046
C21	H47	1.091508
C21	H45	1.089186

Total SCF energy

	Value	Units
Total Energy	-1328.97105636	Eh
Nuclear Repulsion	2036.39673527	Eh
Electronic Energy	-3365.36779163	Eh
One Electron Energy	-5863.88674970	Eh
Two Electron Energy	2498.51895808	Eh
Potential Energy	-2653.28254691	Eh
Kinetic Energy	1324.31149056	Eh
Virial Ratio	2.00351848
Dispersion correction	-0.030297368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.27919	-19.16620	0.11299
y	20.23980	-19.07722	1.16258
z	-10.54029	9.90563	-0.63466
μ [Debye]			3.37893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97105636	Eh
Final Single Point Energy	-1329.00135373
Nuclear Repulsion	2036.39673527	Eh
Dispersion correction	-0.030297368	Eh

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