Pyraclofos_CONF573_octanol

Title:	Pyraclofos_CONF573_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393605
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_CONF573_octanol
Cl	-7.221276	-0.787524	0.983738
S	4.530180	-0.629362	-0.684505
P	2.852831	0.278362	0.093792
O	1.760831	0.153636	-1.101037
O	3.198300	1.829359	-0.003114
O	2.384457	-0.239258	1.397411
N	-1.637025	0.584968	-0.377611
N	-1.311146	1.860677	-0.591950
C	4.359185	-2.312896	0.025646
C	3.237295	-3.144427	-0.567529
C	0.480864	0.561267	-0.837169
C	-2.964820	0.248325	-0.051173
C	-0.574664	-0.244987	-0.512290
C	-0.028220	1.869583	-0.872027
C	3.360495	-3.376554	-2.062957
C	4.024723	2.464526	1.000125
C	-3.298278	-1.049892	0.316557
C	-3.952808	1.226616	-0.096493
C	-4.608207	-1.369504	0.631647
C	-5.261015	0.908682	0.223396
C	3.188216	3.059318	2.103709
C	-5.584884	-0.388800	0.584921
H	4.264687	-2.216890	1.106101
H	5.329108	-2.772703	-0.173679
H	3.254999	-4.104771	-0.044334
H	2.270368	-2.693838	-0.330295
H	-0.623256	-1.313969	-0.391503
H	2.568980	-4.036635	-2.418639
H	4.315791	-3.841660	-2.314184
H	3.285757	-2.444964	-2.625419
H	0.487905	2.792057	-1.090325
H	4.579653	3.235610	0.467692
H	4.754281	1.753936	1.396980
H	-2.554166	-1.832103	0.372891
H	-3.707974	2.239748	-0.380167
H	-4.854990	-2.383105	0.916416
H	-6.020459	1.677872	0.184877
H	2.654178	2.294046	2.666110
H	3.841135	3.589103	2.798110
H	2.464677	3.775593	1.714027

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	1.730842
S2	P3	2.059905
S2	C9	1.835168
P3	O6	1.478759
P3	O5	1.591958
P3	O4	1.623464
O4	C11	1.368980
O5	C16	1.446686
N7	C12	1.408165
N7	N8	1.334006
N7	C13	1.354834
N8	C14	1.313172
C9	C10	1.517214
C9	H24	1.091743
C9	H23	1.088820
C10	H25	1.093758
C10	C15	1.518343
C10	H26	1.092821
C11	C14	1.404305
C11	C13	1.367381
C12	C18	1.391125
C12	C17	1.389887
C13	H27	1.076881
C14	H31	1.079350
C15	H29	1.091801
C15	H30	1.090784
C15	H28	1.090281
C16	H33	1.093017
C16	H32	1.089038
C16	C21	1.507123
C17	H34	1.081078
C17	C19	1.384683
C18	H35	1.080209
C18	C20	1.383769
C19	H36	1.081380
C19	C22	1.384869
C20	H37	1.081616
C20	C22	1.385298
C21	H39	1.090490
C21	H40	1.090142
C21	H38	1.089556

Solvation input


CPCM Dielectric	-0.02867314Eh
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	-2079.47549577	Eh
Nuclear Repulsion	2233.37679263	Eh
Electronic Energy	-4312.85228840	Eh
One Electron Energy	-7298.31952215	Eh
Two Electron Energy	2985.46723375	Eh
Potential Energy	-4153.01149706	Eh
Kinetic Energy	2073.53600129	Eh
Virial Ratio	2.00286443
Dispersion correction	-0.018286809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.24633	-30.75769	1.48864
y	-4.93669	4.21448	-0.72221
z	0.05146	-0.18527	-0.13381
μ [Debye]			4.21934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47549577	Eh
Final Single Point Energy	-2079.49378258
CPCM Dielectric	-0.02867314	Eh
Nuclear Repulsion	2233.37679263	Eh
Dispersion correction	-0.018286809	Eh

Report data

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