pretilachlor_CONF51_gas

Title:	pretilachlor_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366542
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_CONF51_gas
Cl	-1.878143	-2.437618	1.474640
O	2.661987	0.807271	-0.682127
O	1.404914	-2.031620	0.365080
N	-0.017707	-0.421458	-0.356659
C	-1.127071	0.438285	-0.108428
C	-2.350858	0.156538	-0.731093
C	-0.982427	1.549776	0.734166
C	0.680028	-0.286052	-1.625871
C	-2.558121	-1.025276	-1.640969
C	0.303834	1.883773	1.449035
C	1.668749	0.872267	-1.660464
C	-3.428008	1.000237	-0.491028
C	-2.093667	2.358060	0.955626
C	0.426281	-1.339564	0.545017
C	-3.306337	2.092245	0.348598
C	-2.805065	-0.619068	-3.092827
C	0.820116	3.289872	1.155151
C	3.719699	-0.080091	-0.960083
C	-0.391165	-1.508194	1.817737
C	4.597250	-0.199862	0.267974
C	5.798452	-1.099312	0.015981
H	1.170464	-1.232226	-1.851066
H	-0.057566	-0.115206	-2.412830
H	-3.419324	-1.590956	-1.277590
H	-1.715453	-1.713003	-1.585575
H	0.136758	1.788355	2.527217
H	1.090134	1.175932	1.197109
H	2.096904	0.923573	-2.673412
H	1.129292	1.809931	-1.502157
H	-4.383353	0.782796	-0.953877
H	-2.005366	3.207603	1.621705
H	-4.159741	2.729969	0.538256
H	-3.692298	0.006665	-3.190789
H	-2.951044	-1.498245	-3.720561
H	-1.967069	-0.054393	-3.502863
H	1.754245	3.467188	1.686974
H	0.114659	4.062600	1.460138
H	1.016942	3.424265	0.092134
H	3.350036	-1.075740	-1.231872
H	4.308379	0.293612	-1.812396
H	-0.692610	-0.570476	2.277165
H	0.201937	-2.084616	2.522220
H	4.931912	0.794492	0.573435
H	3.997401	-0.602381	1.086660
H	5.488951	-2.107661	-0.260284
H	6.421340	-1.182356	0.905685
H	6.427852	-0.714469	-0.787739

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	1.786798
O2	C18	1.408341
O2	C11	1.395668
O3	C14	1.212040
N4	C5	1.425295
N4	C8	1.454671
N4	C14	1.361273
C5	C6	1.401695
C5	C7	1.402248
C6	C12	1.389141
C6	C9	1.505828
C7	C13	1.391841
C7	C10	1.508993
C8	H22	1.089259
C8	C11	1.523309
C8	H23	1.092034
C9	H25	1.089094
C9	C16	1.527703
C9	H24	1.092570
C10	H27	1.087554
C10	C17	1.526443
C10	H26	1.095215
C11	H28	1.100914
C11	H29	1.093293
C12	C15	1.382844
C12	H30	1.083602
C13	H31	1.083135
C13	C15	1.381922
C14	C19	1.521995
C15	H32	1.082109
C16	H33	1.090101
C16	H34	1.090097
C16	H35	1.090516
C17	H38	1.089407
C17	H36	1.089437
C17	H37	1.089860
C18	H40	1.101197
C18	H39	1.096283
C18	C20	1.514122
C19	H42	1.086429
C19	H41	1.086857
C20	C21	1.521643
C20	H44	1.091827
C20	H43	1.092724
C21	H46	1.089247
C21	H47	1.090969
C21	H45	1.090358

Total SCF energy

	Value	Units
Total Energy	-1328.97348053	Eh
Nuclear Repulsion	1992.52052629	Eh
Electronic Energy	-3321.49400682	Eh
One Electron Energy	-5776.41455498	Eh
Two Electron Energy	2454.92054816	Eh
Potential Energy	-2653.28013209	Eh
Kinetic Energy	1324.30665156	Eh
Virial Ratio	2.00352398
Dispersion correction	-0.027694021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.68250	-20.07946	-0.39695
y	13.45295	-12.50515	0.94780
z	-11.29672	10.87324	-0.42348
μ [Debye]			2.82498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97348053	Eh
Final Single Point Energy	-1329.00117455
Nuclear Repulsion	1992.52052629	Eh
Dispersion correction	-0.027694021	Eh

Report data

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