pretilachlor_CONF18_octanol

Title:	pretilachlor_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366383
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_CONF18_octanol
Cl	-2.504361	-1.623120	2.391148
O	2.272004	-0.043594	-1.459574
O	0.100661	-3.288900	0.989083
N	0.231143	-1.073034	0.550363
C	-0.408456	0.152549	0.189173
C	-0.848510	0.348352	-1.129828
C	-0.543508	1.155397	1.158451
C	1.682162	-1.064019	0.708241
C	-0.720872	-0.693551	-2.214801
C	-0.085844	0.999969	2.586176
C	2.469367	-1.127326	-0.590364
C	-1.422805	1.573721	-1.454925
C	-1.123687	2.364981	0.785256
C	-0.448102	-2.222103	0.762468
C	-1.558729	2.577049	-0.510135
C	-2.043635	-1.054699	-2.885098
C	1.078382	1.924419	2.937638
C	2.810302	1.187188	-1.029865
C	-1.964513	-2.150795	0.763479
C	2.559072	2.238456	-2.092153
C	3.188716	1.921624	-3.440612
H	1.961468	-0.179750	1.280033
H	1.971219	-1.921491	1.313293
H	-0.257927	-1.602194	-1.832658
H	-0.036764	-0.314491	-2.977597
H	-0.927140	1.231993	3.243863
H	0.183358	-0.032766	2.804286
H	3.530881	-1.227235	-0.321987
H	2.192333	-2.026903	-1.144195
H	-1.758726	1.750653	-2.469493
H	-1.240299	3.147249	1.526435
H	-2.005994	3.523993	-0.785093
H	-2.490781	-0.201611	-3.397035
H	-2.776072	-1.432067	-2.169400
H	-1.883997	-1.832699	-3.632779
H	0.808366	2.974252	2.816687
H	1.951998	1.738073	2.310992
H	1.380854	1.781530	3.975993
H	2.356500	1.517497	-0.086609
H	3.890394	1.085492	-0.845185
H	-2.366633	-3.145992	0.589645
H	-2.393406	-1.462149	0.041967
H	1.481119	2.388480	-2.205774
H	2.956648	3.182926	-1.711616
H	4.267913	1.776241	-3.350834
H	3.027080	2.737490	-4.146314
H	2.768797	1.019388	-3.887164

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	1.794208
O2	C18	1.410404
O2	C11	1.403194
O3	C14	1.220881
N4	C8	1.459611
N4	C14	1.351563
N4	C5	1.428845
C5	C7	1.401229
C5	C6	1.404190
C6	C12	1.391773
C6	C9	1.509642
C7	C10	1.507320
C7	C13	1.392471
C8	H22	1.089445
C8	H23	1.088531
C8	C11	1.519893
C9	H24	1.089029
C9	H25	1.092496
C9	C16	1.526246
C10	H26	1.092779
C10	H27	1.089304
C10	C17	1.527598
C11	H28	1.099464
C11	H29	1.092115
C12	C15	1.384836
C12	H30	1.083280
C13	H31	1.083922
C13	C15	1.382849
C14	C19	1.518087
C15	H32	1.082752
C16	H33	1.090770
C16	H35	1.090777
C16	H34	1.091373
C17	H38	1.090911
C17	H36	1.090728
C17	H37	1.091153
C18	H39	1.097621
C18	C20	1.515499
C18	H40	1.100476
C19	H41	1.087353
C19	H42	1.085708
C20	H44	1.093114
C20	H43	1.094258
C20	C21	1.521570
C21	H46	1.090770
C21	H45	1.092640
C21	H47	1.090766

Solvation input


CPCM Dielectric	-0.02566352Eh
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	-1328.99490588	Eh
Nuclear Repulsion	2024.87107768	Eh
Electronic Energy	-3353.86598356	Eh
One Electron Energy	-5841.06897498	Eh
Two Electron Energy	2487.20299142	Eh
Potential Energy	-2653.23605732	Eh
Kinetic Energy	1324.24115144	Eh
Virial Ratio	2.00358980
Dispersion correction	-0.029830697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.91911	-18.52490	0.39421
y	16.71371	-14.85610	1.85760
z	-17.65600	17.02953	-0.62647
μ [Debye]			5.08268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99490588	Eh
Final Single Point Energy	-1329.02473658
CPCM Dielectric	-0.02566352	Eh
Nuclear Repulsion	2024.87107768	Eh
Dispersion correction	-0.029830697	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License