Pyraclofos_CONF85_octanol

Title:	Pyraclofos_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393589
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_CONF85_octanol
Cl	-6.379942	-1.959266	-1.140889
S	2.671448	0.807749	-1.173006
P	2.971547	0.110838	0.755329
O	1.960034	1.039222	1.621094
O	4.365898	0.623269	1.297067
O	2.806653	-1.344915	0.934450
N	-1.445156	0.524842	0.941717
N	-1.500148	1.726208	1.510976
C	3.022764	-0.703589	-2.159024
C	1.835121	-1.634602	-2.316143
C	0.609497	1.006453	1.438752
C	-2.617607	-0.078428	0.450776
C	-0.181786	0.035717	0.881251
C	-0.261152	2.038621	1.818867
C	0.629365	-0.996620	-2.982830
C	4.875468	1.957781	1.084181
C	-2.544441	-1.051690	-0.538409
C	-3.855146	0.313119	0.948578
C	-3.701535	-1.638580	-1.022837
C	-5.012828	-0.263997	0.456161
C	6.085490	1.904905	0.189905
C	-4.930846	-1.238732	-0.525840
H	3.885201	-1.212779	-1.731864
H	3.334957	-0.306973	-3.126533
H	2.183478	-2.477080	-2.921176
H	1.558996	-2.052631	-1.347081
H	0.047656	-0.939768	0.487797
H	0.226349	-0.172558	-2.392137
H	-0.169837	-1.726814	-3.114506
H	0.880830	-0.603700	-3.969992
H	-0.021816	2.976703	2.295765
H	5.123604	2.349413	2.069743
H	4.107823	2.608055	0.659807
H	-1.594783	-1.353933	-0.958621
H	-3.922864	1.067400	1.719667
H	-3.634028	-2.392036	-1.795723
H	-5.972096	0.046397	0.847054
H	6.489823	2.910909	0.073952
H	6.868812	1.276179	0.612821
H	5.832594	1.529100	-0.801481

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	1.731281
S2	C9	1.838422
S2	P3	2.072250
P3	O5	1.581227
P3	O6	1.475971
P3	O4	1.623146
O4	C11	1.363185
O5	C16	1.444266
N7	C12	1.406982
N7	C13	1.356099
N7	N8	1.330549
N8	C14	1.314348
C9	H23	1.088824
C9	H24	1.091257
C9	C10	1.517224
C10	C15	1.518335
C10	H25	1.094160
C10	H26	1.090905
C11	C14	1.402814
C11	C13	1.370863
C12	C18	1.390187
C12	C17	1.389633
C13	H27	1.076578
C14	H31	1.079218
C15	H30	1.091838
C15	H28	1.091063
C15	H29	1.090525
C16	H32	1.089165
C16	H33	1.091892
C16	C21	1.505549
C17	H34	1.081563
C17	C19	1.384910
C18	H35	1.080789
C18	C20	1.384112
C19	H36	1.081483
C19	C22	1.384951
C20	C22	1.386057
C20	H37	1.081359
C21	H39	1.089838
C21	H38	1.090401
C21	H40	1.089969

Solvation input


CPCM Dielectric	-0.02947021Eh
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	-2079.47358308	Eh
Nuclear Repulsion	2285.69908919	Eh
Electronic Energy	-4365.17267227	Eh
One Electron Energy	-7402.07980054	Eh
Two Electron Energy	3036.90712827	Eh
Potential Energy	-4153.00542437	Eh
Kinetic Energy	2073.53184129	Eh
Virial Ratio	2.00286552
Dispersion correction	-0.020210167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.24284	-27.90668	1.33616
y	4.20748	-3.30171	0.90577
z	-11.62359	10.18095	-1.44264
μ [Debye]			5.50285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47358308	Eh
Final Single Point Energy	-2079.49379325
CPCM Dielectric	-0.02947021	Eh
Nuclear Repulsion	2285.69908919	Eh
Dispersion correction	-0.020210167	Eh

Report data

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