pretilachlor_CONF14_octanol

Title:	pretilachlor_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366418
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_CONF14_octanol
Cl	-1.823897	-2.517786	1.368691
O	2.797230	0.770308	-0.801819
O	1.352094	-2.149301	0.192969
N	0.061540	-0.395614	-0.427698
C	-1.017734	0.497876	-0.151036
C	-2.245193	0.282808	-0.801298
C	-0.831556	1.573546	0.726267
C	0.744016	-0.245368	-1.709471
C	-2.447437	-0.873239	-1.749372
C	0.455318	1.824946	1.470494
C	1.756309	0.887578	-1.736217
C	-3.282216	1.175572	-0.555942
C	-1.907300	2.429539	0.955414
C	0.435812	-1.375764	0.422995
C	-3.117614	2.239463	0.316944
C	-3.849972	-1.465828	-1.746370
C	1.063591	3.195955	1.192530
C	3.840202	-0.106540	-1.175053
C	-0.360956	-1.537589	1.705982
C	4.906391	-0.093272	-0.100404
C	4.430841	-0.593561	1.254232
H	1.201012	-1.195831	-1.980044
H	-0.000731	-0.029183	-2.477940
H	-1.736248	-1.666302	-1.520303
H	-2.205374	-0.544726	-2.765329
H	0.256512	1.738107	2.543116
H	1.195568	1.061869	1.240693
H	2.146875	0.959399	-2.761101
H	1.249289	1.833875	-1.530138
H	-4.239441	1.037749	-1.041456
H	-1.791638	3.254136	1.648729
H	-3.941265	2.916526	0.504875
H	-4.157216	-1.759914	-0.742503
H	-3.877606	-2.357207	-2.374243
H	-4.599256	-0.778858	-2.138769
H	1.274041	3.336199	0.132035
H	2.003547	3.308132	1.734179
H	0.407012	4.006951	1.508723
H	3.472060	-1.130829	-1.317927
H	4.273235	0.211760	-2.133836
H	-0.686220	-0.608843	2.163310
H	0.242801	-2.091074	2.420059
H	5.728021	-0.720630	-0.453207
H	5.314127	0.916975	-0.004928
H	3.642281	0.032883	1.669872
H	5.249630	-0.599894	1.974910
H	4.046462	-1.611979	1.189895

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	1.792972
O2	C11	1.403698
O2	C18	1.412783
O3	C14	1.221001
N4	C5	1.428180
N4	C8	1.459894
N4	C14	1.350723
C5	C6	1.405614
C5	C7	1.400496
C6	C12	1.390196
C6	C9	1.508705
C7	C13	1.393721
C7	C10	1.507687
C8	H22	1.088777
C8	C11	1.519546
C8	H23	1.091755
C9	H24	1.089592
C9	C16	1.522588
C9	H25	1.094844
C10	H27	1.087688
C10	C17	1.525426
C10	H26	1.094341
C11	H28	1.099130
C11	H29	1.093168
C12	C15	1.385961
C12	H30	1.082127
C13	C15	1.381533
C13	H31	1.083524
C14	C19	1.518908
C15	H32	1.082651
C16	H35	1.089647
C16	H34	1.090662
C16	H33	1.090245
C17	H38	1.090316
C17	H36	1.090233
C17	H37	1.090635
C18	C20	1.513871
C18	H39	1.097775
C18	H40	1.099135
C19	H41	1.085133
C19	H42	1.086634
C20	C21	1.520354
C20	H43	1.092302
C20	H44	1.093601
C21	H45	1.089502
C21	H47	1.090441
C21	H46	1.090794

Solvation input


CPCM Dielectric	-0.02560673Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.99728864	Eh
Nuclear Repulsion	2003.76301844	Eh
Electronic Energy	-3332.76030708	Eh
One Electron Energy	-5799.51267435	Eh
Two Electron Energy	2466.75236726	Eh
Potential Energy	-2653.25126903	Eh
Kinetic Energy	1324.25398038	Eh
Virial Ratio	2.00358187
Dispersion correction	-0.028509171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.08118	-16.60467	-0.52350
y	13.27896	-11.70478	1.57418
z	-6.67772	5.98775	-0.68997
μ [Debye]			4.56686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99728864	Eh
Final Single Point Energy	-1329.02579781
CPCM Dielectric	-0.02560673	Eh
Nuclear Repulsion	2003.76301844	Eh
Dispersion correction	-0.028509171	Eh

Report data

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