Pyraclofos_CONF149_octanol

Title:	Pyraclofos_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393681
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_CONF149_octanol
Cl	-6.632396	-2.100878	-0.380691
S	2.935339	0.693295	-1.207897
P	2.838473	0.218703	0.807668
O	1.791896	1.327102	1.372752
O	4.170190	0.677105	1.528700
O	2.499251	-1.184680	1.118197
N	-1.534371	0.757519	0.430078
N	-1.397922	2.010759	-0.002783
C	3.238555	-0.951018	-1.977407
C	2.035176	-1.453771	-2.755319
C	0.500196	1.303376	0.927875
C	-2.747787	0.071297	0.237010
C	-0.408401	0.280590	1.010281
C	-0.164007	2.359547	0.287645
C	0.802559	-1.730219	-1.912428
C	4.872781	1.906519	1.245317
C	-2.752345	-1.309055	0.080718
C	-3.940884	0.782249	0.195854
C	-3.949661	-1.981435	-0.101452
C	-5.136491	0.113379	-0.000615
C	6.189136	1.602909	0.578950
C	-5.135123	-1.265443	-0.143202
H	3.541387	-1.656662	-1.205453
H	4.092957	-0.804397	-2.637215
H	1.792423	-0.745429	-3.551040
H	2.355142	-2.372963	-3.255294
H	-0.342695	-0.702993	1.444617
H	0.005913	-2.150825	-2.527008
H	0.415924	-0.817366	-1.458475
H	1.013082	-2.441131	-1.112177
H	0.215330	3.338028	0.035066
H	5.018210	2.400271	2.205652
H	4.266561	2.572342	0.626635
H	-1.828473	-1.873155	0.080274
H	-3.944089	1.856148	0.319796
H	-3.946522	-3.055821	-0.224642
H	-6.062564	0.671097	-0.030750
H	6.809206	0.953104	1.196977
H	6.046903	1.128960	-0.392598
H	6.734521	2.534041	0.421038

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	1.730947
S2	C9	1.840612
S2	P3	2.072950
P3	O5	1.582242
P3	O6	1.476815
P3	O4	1.625790
O4	C11	1.366370
O5	C16	1.444091
N7	C13	1.353479
N7	N8	1.332891
N7	C12	1.407322
N8	C14	1.314742
C9	H23	1.088831
C9	H24	1.089425
C9	C10	1.518561
C10	C15	1.518629
C10	H26	1.094197
C10	H25	1.092634
C11	C14	1.402340
C11	C13	1.370558
C12	C17	1.389179
C12	C18	1.389470
C13	H27	1.077219
C14	H31	1.079406
C15	H30	1.090925
C15	H29	1.090349
C15	H28	1.090533
C16	H33	1.092516
C16	H32	1.089580
C16	C21	1.506325
C17	C19	1.385224
C17	H34	1.082473
C18	C20	1.384003
C18	H35	1.081032
C19	H36	1.081430
C19	C22	1.385535
C20	H37	1.081466
C20	C22	1.386176
C21	H40	1.090591
C21	H39	1.090304
C21	H38	1.090271

Solvation input


CPCM Dielectric	-0.02842222Eh
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	-2079.47396397	Eh
Nuclear Repulsion	2285.74663069	Eh
Electronic Energy	-4365.22059466	Eh
One Electron Energy	-7402.71150951	Eh
Two Electron Energy	3037.49091486	Eh
Potential Energy	-4153.00345988	Eh
Kinetic Energy	2073.52949591	Eh
Virial Ratio	2.00286684
Dispersion correction	-0.020511511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.42823	-29.98898	1.43926
y	1.45679	-0.82966	0.62713
z	-9.75962	8.79864	-0.96098
μ [Debye]			4.67873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47396397	Eh
Final Single Point Energy	-2079.49447548
CPCM Dielectric	-0.02842222	Eh
Nuclear Repulsion	2285.74663069	Eh
Dispersion correction	-0.020511511	Eh

Report data

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