Pyraclofos_CONF228_octanol

Title:	Pyraclofos_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393665
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_CONF228_octanol
Cl	-6.708215	-0.619667	-1.248084
S	2.619833	0.926010	-1.262222
P	3.163105	0.405955	0.676358
O	1.947598	0.939295	1.621289
O	4.312241	1.390798	1.126199
O	3.499732	-1.020680	0.859675
N	-1.267389	-0.296643	1.017598
N	-0.839904	-1.241686	1.856534
C	2.493330	-0.713508	-2.072978
C	1.202893	-1.452872	-1.777091
C	0.753697	0.282292	1.534866
C	-2.562487	-0.372172	0.472093
C	-0.331886	0.653721	0.788449
C	0.389729	-0.909850	2.180740
C	1.117458	-2.737546	-2.587573
C	4.281939	2.827785	0.965072
C	-2.864629	0.290672	-0.710885
C	-3.539835	-1.117521	1.120921
C	-4.143409	0.220159	-1.238022
C	-4.814621	-1.199447	0.587581
C	5.323021	3.259703	-0.034245
C	-5.111822	-0.524995	-0.586082
H	3.373284	-1.301161	-1.815053
H	2.567180	-0.472098	-3.135287
H	1.142102	-1.685675	-0.712058
H	0.351500	-0.809370	-2.009449
H	-0.494047	1.510564	0.156734
H	1.133609	-2.536429	-3.660355
H	0.193242	-3.272885	-2.367343
H	1.947969	-3.408859	-2.362484
H	0.972268	-1.518152	2.855677
H	4.484109	3.244621	1.951080
H	3.287337	3.169831	0.668355
H	-2.113538	0.855804	-1.246189
H	-3.313464	-1.635234	2.042340
H	-4.370054	0.738149	-2.159902
H	-5.569760	-1.782318	1.097204
H	5.332325	4.348886	-0.088571
H	6.320050	2.932123	0.260405
H	5.110739	2.876584	-1.032350

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	1.730803
S2	P3	2.079349
S2	C9	1.833398
P3	O6	1.477231
P3	O5	1.578856
P3	O4	1.629357
O4	C11	1.365475
O5	C16	1.446310
N7	C13	1.353095
N7	C12	1.407323
N7	N8	1.334040
N8	C14	1.314238
C9	H23	1.089119
C9	H24	1.091894
C9	C10	1.516389
C10	C15	1.521370
C10	H25	1.091874
C10	H26	1.092225
C11	C13	1.368791
C11	C14	1.403862
C12	C17	1.389276
C12	C18	1.389868
C13	H27	1.076819
C14	H31	1.079316
C15	H28	1.091591
C15	H30	1.091364
C15	H29	1.090534
C16	H33	1.092826
C16	H32	1.089420
C16	C21	1.506333
C17	H34	1.081694
C17	C19	1.384963
C18	H35	1.080872
C18	C20	1.384284
C19	C22	1.384956
C19	H36	1.081455
C20	C22	1.385893
C20	H37	1.081522
C21	H38	1.090577
C21	H40	1.089980
C21	H39	1.090043

Solvation input


CPCM Dielectric	-0.03086236Eh
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	-2079.47445988	Eh
Nuclear Repulsion	2284.19172460	Eh
Electronic Energy	-4363.66618447	Eh
One Electron Energy	-7399.22572261	Eh
Two Electron Energy	3035.55953814	Eh
Potential Energy	-4153.00585602	Eh
Kinetic Energy	2073.53139615	Eh
Virial Ratio	2.00286616
Dispersion correction	-0.020109093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.43189	-25.59195	-0.16006
y	1.50707	0.63156	2.13863
z	-9.92053	8.49386	-1.42667
μ [Debye]			6.54717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47445988	Eh
Final Single Point Energy	-2079.49456897
CPCM Dielectric	-0.03086236	Eh
Nuclear Repulsion	2284.1917246	Eh
Dispersion correction	-0.020109093	Eh

Report data

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