pretilachlor_CONF1225_gas

Title:	pretilachlor_CONF1225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366659
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_CONF1225_gas
Cl	-1.978565	-2.575910	1.212435
O	2.753037	0.413835	-0.861447
O	0.961544	-2.438791	-0.409333
N	0.027809	-0.382769	-0.553828
C	-1.012378	0.500862	-0.129596
C	-2.294006	0.346217	-0.681117
C	-0.733139	1.516375	0.789069
C	0.635741	-0.114988	-1.852823
C	-2.580064	-0.723879	-1.706589
C	0.634448	1.739414	1.374072
C	2.148734	-0.253368	-1.930234
C	-3.291503	1.226747	-0.281035
C	-1.765443	2.369328	1.168532
C	0.263568	-1.570015	0.065770
C	-3.033094	2.229322	0.638766
C	-4.012082	-1.240967	-1.718744
C	1.329951	2.954202	0.764669
C	4.154251	0.332375	-0.879301
C	-0.392435	-1.779917	1.422501
C	4.714109	0.836351	0.435705
C	4.328948	-0.024578	1.630426
H	0.209639	-0.766431	-2.623354
H	0.355963	0.906656	-2.109962
H	-1.915743	-1.573346	-1.551229
H	-2.331298	-0.332438	-2.699107
H	0.534966	1.884137	2.453346
H	1.267447	0.867219	1.227456
H	2.441250	-1.306890	-1.947901
H	2.452514	0.182392	-2.895876
H	-4.290018	1.128626	-0.684866
H	-1.564418	3.151696	1.891050
H	-3.826335	2.899333	0.943968
H	-4.099423	-2.080040	-2.408169
H	-4.730009	-0.487294	-2.041771
H	-4.309064	-1.589749	-0.730013
H	0.741272	3.862137	0.899370
H	1.496319	2.812717	-0.301447
H	2.302380	3.113887	1.231385
H	4.476131	-0.708140	-1.039528
H	4.562809	0.922220	-1.713689
H	-0.557081	-0.864481	1.984930
H	0.236981	-2.454929	1.997422
H	5.802853	0.866787	0.341142
H	4.393137	1.869646	0.592340
H	4.670139	-1.053139	1.501372
H	3.249586	-0.054255	1.772351
H	4.772927	0.357011	2.549900

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	1.787048
O2	C18	1.403693
O2	C11	1.397372
O3	C14	1.211472
N4	C5	1.429253
N4	C14	1.359793
N4	C8	1.458998
C5	C7	1.397564
C5	C6	1.403802
C6	C12	1.389388
C6	C9	1.509479
C7	C13	1.391823
C7	C10	1.504084
C8	H23	1.090024
C8	C11	1.521279
C8	H22	1.095289
C9	H24	1.089520
C9	C16	1.522565
C9	H25	1.095538
C10	C17	1.526698
C10	H26	1.093469
C10	H27	1.087616
C11	H28	1.093520
C11	H29	1.102104
C12	H30	1.081545
C12	C15	1.384906
C13	H31	1.083763
C13	C15	1.381011
C14	C19	1.521551
C15	H32	1.082264
C16	H34	1.089857
C16	H35	1.089695
C16	H33	1.089486
C17	H36	1.090428
C17	H38	1.090386
C17	H37	1.088255
C18	H39	1.100886
C18	H40	1.100473
C18	C20	1.515478
C19	H42	1.087355
C19	H41	1.086949
C20	H43	1.093267
C20	H44	1.093278
C20	C21	1.522139
C21	H47	1.090028
C21	H45	1.091331
C21	H46	1.089057

Total SCF energy

	Value	Units
Total Energy	-1328.97071939	Eh
Nuclear Repulsion	2000.82701463	Eh
Electronic Energy	-3329.79773402	Eh
One Electron Energy	-5793.10452388	Eh
Two Electron Energy	2463.30678986	Eh
Potential Energy	-2653.27257908	Eh
Kinetic Energy	1324.30185969	Eh
Virial Ratio	2.00352553
Dispersion correction	-0.028543913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.39239	-18.19425	0.19813
y	15.53939	-14.33055	1.20884
z	-4.86291	4.66392	-0.19900
μ [Debye]			3.15443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97071939	Eh
Final Single Point Energy	-1328.9992633
Nuclear Repulsion	2000.82701463	Eh
Dispersion correction	-0.028543913	Eh

Report data

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