Pyraclofos_CONF237_octanol

Title:	Pyraclofos_CONF237_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393662
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Pyraclofos_CONF237_octanol
Cl	-6.882084	-0.322951	1.211111
S	4.008717	-1.013227	-0.190752
P	2.996035	0.735714	0.250909
O	2.004213	1.041018	-1.008458
O	4.128669	1.807092	-0.031480
O	2.310199	0.763044	1.562134
N	-1.316256	-0.040853	-0.744399
N	-0.940165	-0.760879	-1.801965
C	3.226949	-2.188489	0.981614
C	1.866845	-2.705805	0.554592
C	0.764814	0.476862	-1.067665
C	-2.638700	-0.122033	-0.268196
C	-0.313753	0.731689	-0.262092
C	0.322971	-0.462899	-2.013030
C	1.878350	-3.468729	-0.758183
C	4.034792	3.171300	0.449642
C	-3.641952	-0.612087	-1.096932
C	-2.947212	0.290288	1.022654
C	-4.946265	-0.682563	-0.638125
C	-4.253872	0.232724	1.477700
C	2.948099	3.975026	-0.221602
C	-5.248047	-0.252466	0.644198
H	3.195023	-1.721577	1.964345
H	3.950653	-3.004160	1.036221
H	1.520095	-3.364848	1.356108
H	1.149959	-1.882572	0.512493
H	-0.433005	1.409360	0.566299
H	2.541437	-4.334604	-0.706412
H	2.212998	-2.845904	-1.588557
H	0.879961	-3.831695	-1.004333
H	0.874354	-0.914019	-2.823714
H	5.013643	3.597114	0.238166
H	3.902622	3.158154	1.532738
H	-3.414083	-0.936049	-2.102412
H	-2.180684	0.647590	1.696783
H	-5.721127	-1.063924	-1.289299
H	-4.483204	0.558282	2.483191
H	3.043971	5.013626	0.097944
H	3.039531	3.952808	-1.307498
H	1.947392	3.643236	0.055402

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	C22	1.731021
S2	P3	2.068667
S2	C9	1.834896
P3	O6	1.480010
P3	O4	1.631848
P3	O5	1.584441
O4	C11	1.363043
O5	C16	1.449605
N7	C13	1.354420
N7	C12	1.407913
N7	N8	1.333540
N8	C14	1.314859
C9	H24	1.091810
C9	H23	1.088479
C9	C10	1.516524
C10	H25	1.094075
C10	C15	1.518408
C10	H26	1.092433
C11	C13	1.370106
C11	C14	1.404312
C12	C18	1.389778
C12	C17	1.390493
C13	H27	1.076889
C14	H31	1.079232
C15	H28	1.091835
C15	H29	1.090606
C15	H30	1.090465
C16	H32	1.088204
C16	H33	1.091210
C16	C21	1.509121
C17	C19	1.384450
C17	H34	1.080678
C18	H35	1.081517
C18	C20	1.384825
C19	C22	1.385788
C19	H36	1.081608
C20	C22	1.385106
C20	H37	1.081477
C21	H40	1.090060
C21	H39	1.089965
C21	H38	1.090867

Solvation input


CPCM Dielectric	-0.02667522Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2079.47428043	Eh
Nuclear Repulsion	2280.65328657	Eh
Electronic Energy	-4360.12756699	Eh
One Electron Energy	-7392.64576510	Eh
Two Electron Energy	3032.51819811	Eh
Potential Energy	-4152.99006170	Eh
Kinetic Energy	2073.51578127	Eh
Virial Ratio	2.00287362
Dispersion correction	-0.020391585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.92851	-22.33475	0.59376
y	-2.11048	2.68478	0.57429
z	-1.32575	1.57823	0.25248
μ [Debye]			2.19555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47428043	Eh
Final Single Point Energy	-2079.49467201
CPCM Dielectric	-0.02667522	Eh
Nuclear Repulsion	2280.65328657	Eh
Dispersion correction	-0.020391585	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License