Pyraclofos_CONF407_octanol

Title:	Pyraclofos_CONF407_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393632
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_CONF407_octanol
Cl	-6.686312	-1.126321	-1.078729
S	2.558396	0.840935	-1.742419
P	3.153275	0.759192	0.240417
O	1.943644	1.462083	1.080820
O	4.239748	1.908370	0.338785
O	3.525144	-0.585325	0.731609
N	-1.231887	0.008295	0.883917
N	-0.723310	-0.743264	1.862761
C	2.419855	-0.937705	-2.163637
C	1.155462	-1.607231	-1.659786
C	0.778862	0.758230	1.188273
C	-2.534063	-0.246623	0.413999
C	-0.352467	0.937203	0.439010
C	0.498634	-0.305137	2.061760
C	1.058063	-3.036555	-2.174754
C	5.342414	1.829612	1.274848
C	-3.382049	-1.065283	1.152586
C	-2.974602	0.300806	-0.785416
C	-4.658302	-1.337080	0.691907
C	-4.255622	0.038030	-1.241336
C	4.904611	1.987935	2.709623
C	-5.090658	-0.783444	-0.502459
H	3.318767	-1.449596	-1.822454
H	2.446333	-0.935156	-3.255353
H	1.144687	-1.610154	-0.568216
H	0.283480	-1.034523	-1.983863
H	-0.574600	1.647336	-0.339013
H	1.913029	-3.635505	-1.855896
H	1.018397	-3.068036	-3.265067
H	0.157510	-3.522654	-1.798056
H	1.135222	-0.749919	2.811342
H	6.006536	2.639520	0.979623
H	5.875843	0.889506	1.125581
H	-3.051015	-1.496058	2.086497
H	-2.331656	0.925467	-1.390327
H	-5.309333	-1.977566	1.271519
H	-4.587694	0.468563	-2.176210
H	5.791760	2.018658	3.343625
H	4.353203	2.915570	2.862576
H	4.290594	1.153469	3.049789

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	1.730827
S2	C9	1.833079
S2	P3	2.071763
P3	O6	1.478946
P3	O5	1.584522
P3	O4	1.632036
O4	C11	1.365164
O5	C16	1.448547
N7	C13	1.354323
N7	C12	1.407646
N7	N8	1.334776
N8	C14	1.313279
C9	C10	1.516846
C9	H24	1.092040
C9	H23	1.089257
C10	C15	1.522382
C10	H25	1.091627
C10	H26	1.092416
C11	C14	1.404371
C11	C13	1.368697
C12	C18	1.390090
C12	C17	1.390969
C13	H27	1.076546
C14	H31	1.079328
C15	H28	1.091503
C15	H30	1.090500
C15	H29	1.091488
C16	C21	1.508415
C16	H33	1.091158
C16	H32	1.088194
C17	C19	1.383807
C17	H34	1.080435
C18	H35	1.081433
C18	C20	1.384892
C19	H36	1.081672
C19	C22	1.385624
C20	H37	1.081490
C20	C22	1.384935
C21	H38	1.090842
C21	H39	1.089932
C21	H40	1.090442

Solvation input


CPCM Dielectric	-0.02754066Eh
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	-2079.47447924	Eh
Nuclear Repulsion	2286.68562897	Eh
Electronic Energy	-4366.16010821	Eh
One Electron Energy	-7404.64366135	Eh
Two Electron Energy	3038.48355314	Eh
Potential Energy	-4153.00665853	Eh
Kinetic Energy	2073.53217929	Eh
Virial Ratio	2.00286579
Dispersion correction	-0.020257582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.43965	-25.90662	0.53302
y	-5.40214	6.19555	0.79341
z	0.37538	-1.12261	-0.74723
μ [Debye]			3.08382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47447924	Eh
Final Single Point Energy	-2079.49473683
CPCM Dielectric	-0.02754066	Eh
Nuclear Repulsion	2286.68562897	Eh
Dispersion correction	-0.020257582	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License