pretilachlor_CONF353_octanol

Title:	pretilachlor_CONF353_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366348
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_CONF353_octanol
Cl	-1.389101	-1.716556	2.871429
O	3.041097	0.218120	-0.898475
O	0.247457	-2.943495	0.125400
N	-0.342381	-0.794760	-0.193573
C	-1.301855	0.256489	-0.071330
C	-2.400708	0.277967	-0.941814
C	-1.108853	1.263068	0.881953
C	0.814582	-0.581085	-1.062085
C	-2.606993	-0.750582	-2.021801
C	0.088320	1.319621	1.790750
C	2.165593	-0.745521	-0.363804
C	-3.322835	1.312682	-0.820609
C	-2.054648	2.282497	0.965893
C	-0.532478	-2.025115	0.325301
C	-3.154414	2.309272	0.126516
C	-2.075078	-0.279038	-3.373054
C	1.145168	2.304153	1.295158
C	4.310806	0.205289	-0.287225
C	-1.753092	-2.248728	1.198952
C	5.151954	1.338612	-0.835762
C	5.392045	1.260403	-2.335951
H	0.746892	-1.239621	-1.931689
H	0.738741	0.440374	-1.431318
H	-3.676726	-0.951494	-2.112682
H	-2.142578	-1.703511	-1.765713
H	-0.242488	1.627164	2.785337
H	0.532270	0.333172	1.911722
H	2.055102	-0.604857	0.719591
H	2.567977	-1.753551	-0.515031
H	-4.184553	1.332874	-1.477732
H	-1.923909	3.063174	1.706377
H	-3.883696	3.104869	0.212528
H	-1.004799	-0.073735	-3.336048
H	-2.576232	0.634045	-3.697567
H	-2.240784	-1.038631	-4.138207
H	1.999966	2.322109	1.973224
H	0.746743	3.318527	1.239808
H	1.515136	2.041772	0.304397
H	4.208428	0.314062	0.802165
H	4.813822	-0.757187	-0.463404
H	-1.967690	-3.313796	1.232763
H	-2.641855	-1.716954	0.870588
H	4.685951	2.294322	-0.578237
H	6.108895	1.314444	-0.307993
H	5.858352	0.312837	-2.614102
H	6.055602	2.060294	-2.667053
H	4.465542	1.352552	-2.903293

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	1.792450
O2	C11	1.407474
O2	C18	1.409238
O3	C14	1.221344
N4	C14	1.348755
N4	C5	1.428516
N4	C8	1.462373
C5	C6	1.402028
C5	C7	1.399714
C6	C12	1.391274
C6	C9	1.505602
C7	C10	1.504106
C7	C13	1.393129
C8	H22	1.092915
C8	C11	1.529662
C8	H23	1.088790
C9	H24	1.092224
C9	C16	1.526818
C9	H25	1.090567
C10	H27	1.088489
C10	C17	1.527037
C10	H26	1.092346
C11	H28	1.098062
C11	H29	1.095859
C12	C15	1.385136
C12	H30	1.083871
C13	C15	1.383747
C13	H31	1.083912
C14	C19	1.517619
C15	H32	1.082693
C16	H33	1.090420
C16	H35	1.090825
C16	H34	1.090956
C17	H38	1.089646
C17	H37	1.091220
C17	H36	1.091227
C18	H40	1.100193
C18	H39	1.099583
C18	C20	1.514214
C19	H42	1.086511
C19	H41	1.086998
C20	H43	1.094011
C20	C21	1.521291
C20	H44	1.093097
C21	H46	1.090762
C21	H47	1.090310
C21	H45	1.092104

Solvation input


CPCM Dielectric	-0.02451905Eh
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	-1328.99616941	Eh
Nuclear Repulsion	1954.35534485	Eh
Electronic Energy	-3283.35151426	Eh
One Electron Energy	-5700.08997228	Eh
Two Electron Energy	2416.73845802	Eh
Potential Energy	-2653.24472517	Eh
Kinetic Energy	1324.24855576	Eh
Virial Ratio	2.00358514
Dispersion correction	-0.027014973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.92328	-21.71095	-0.78767
y	15.12636	-13.90065	1.22571
z	-19.34398	18.85902	-0.48496
μ [Debye]			3.90311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99616941	Eh
Final Single Point Energy	-1329.02318438
CPCM Dielectric	-0.02451905	Eh
Nuclear Repulsion	1954.35534485	Eh
Dispersion correction	-0.027014973	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License