Pyraclofos_CONF119_octanol

Title:	Pyraclofos_CONF119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393687
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_CONF119_octanol
Cl	-6.796868	-1.851715	0.127886
S	3.329936	0.126644	-1.093991
P	2.845722	0.412079	0.904833
O	1.758412	1.621548	0.868128
O	4.048334	1.155706	1.616786
O	2.413214	-0.801157	1.628240
N	-1.489056	0.725318	-0.080496
N	-1.180126	1.519889	-1.106447
C	3.280439	-1.704600	-1.267677
C	2.149506	-2.171379	-2.166408
C	0.531523	1.397046	0.314708
C	-2.752046	0.106587	-0.026421
C	-0.478869	0.620143	0.814715
C	0.046853	1.936382	-0.886252
C	0.757205	-1.849700	-1.652318
C	4.753654	2.278655	1.039776
C	-2.954566	-1.009630	0.775949
C	-3.800149	0.615227	-0.785037
C	-4.202132	-1.608317	0.830489
C	-5.043564	0.008733	-0.742168
C	6.186333	1.900149	0.771240
C	-5.239973	-1.097677	0.068763
H	3.211544	-2.148126	-0.276174
H	4.247600	-1.981597	-1.685662
H	2.282305	-1.761869	-3.170784
H	2.266878	-3.254872	-2.263738
H	-0.545824	0.046237	1.723488
H	-0.001342	-2.327720	-2.273117
H	0.561646	-0.777984	-1.672650
H	0.615252	-2.200335	-0.628321
H	0.545500	2.597221	-1.578938
H	4.685361	3.088696	1.765554
H	4.265855	2.625036	0.125307
H	-2.149135	-1.438559	1.356320
H	-3.654132	1.483667	-1.411213
H	-4.350175	-2.476440	1.458138
H	-5.853103	0.409624	-1.336970
H	6.693781	1.582077	1.682118
H	6.257498	1.100931	0.033338
H	6.717831	2.767799	0.378577

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	1.730893
S2	P3	2.076351
S2	C9	1.840128
P3	O4	1.626778
P3	O5	1.583077
P3	O6	1.477269
O4	C11	1.364526
O5	C16	1.446178
N7	C12	1.407443
N7	C13	1.353862
N7	N8	1.333925
N8	C14	1.314317
C9	H23	1.088366
C9	H24	1.089421
C9	C10	1.518094
C10	C15	1.518640
C10	H25	1.092751
C10	H26	1.094169
C11	C14	1.402887
C11	C13	1.369116
C12	C18	1.390228
C12	C17	1.389515
C13	H27	1.076903
C14	H31	1.079431
C15	H30	1.091634
C15	H29	1.089602
C15	H28	1.090545
C16	H32	1.089763
C16	H33	1.092786
C16	C21	1.505971
C17	H34	1.081448
C17	C19	1.384854
C18	H35	1.080558
C18	C20	1.384108
C19	H36	1.081433
C19	C22	1.384953
C20	C22	1.385759
C20	H37	1.081599
C21	H39	1.090098
C21	H40	1.090638
C21	H38	1.090125

Solvation input


CPCM Dielectric	-0.02785957Eh
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	-2079.47356463	Eh
Nuclear Repulsion	2282.32449762	Eh
Electronic Energy	-4361.79806225	Eh
One Electron Energy	-7395.93609302	Eh
Two Electron Energy	3034.13803077	Eh
Potential Energy	-4152.99903028	Eh
Kinetic Energy	2073.52546565	Eh
Virial Ratio	2.00286859
Dispersion correction	-0.020399749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.08619	-29.74633	1.33986
y	-0.53360	0.99846	0.46487
z	-8.34570	7.50645	-0.83925
μ [Debye]			4.18870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47356463	Eh
Final Single Point Energy	-2079.49396438
CPCM Dielectric	-0.02785957	Eh
Nuclear Repulsion	2282.32449762	Eh
Dispersion correction	-0.020399749	Eh

Report data

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