Pyraclofos_CONF221_octanol

Title:	Pyraclofos_CONF221_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393666
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_CONF221_octanol
Cl	-6.631065	-1.992932	0.651820
S	3.330699	-0.011561	-1.208698
P	2.760118	0.946927	0.539532
O	1.679270	2.056686	0.056599
O	3.901750	1.988840	0.901275
O	2.303382	0.034127	1.611200
N	-1.531844	0.763468	-0.465010
N	-1.287344	1.228395	-1.691053
C	3.259741	-1.789649	-0.745151
C	2.166606	-2.545211	-1.479226
C	0.453004	1.620878	-0.356050
C	-2.745244	0.106165	-0.189902
C	-0.504570	0.983013	0.387347
C	-0.081577	1.750739	-1.645783
C	0.756008	-2.087601	-1.153608
C	4.907333	1.702768	1.897966
C	-2.834375	-0.790169	0.867952
C	-3.855701	0.352030	-0.988821
C	-4.033347	-1.431253	1.133841
C	-5.050253	-0.298286	-0.732299
C	5.882752	0.633435	1.471199
C	-5.134581	-1.184157	0.330231
H	3.137728	-1.865166	0.333860
H	4.241854	-2.190496	-0.993587
H	2.339820	-2.492388	-2.557246
H	2.286929	-3.597748	-1.204828
H	-0.529382	0.706521	1.427715
H	0.020120	-2.737910	-1.627414
H	0.572766	-1.075627	-1.514602
H	0.567124	-2.102795	-0.078291
H	0.367420	2.199152	-2.518798
H	4.419804	1.438583	2.837867
H	5.419467	2.652027	2.045959
H	-1.976572	-1.015769	1.487572
H	-3.794713	1.049154	-1.812536
H	-4.093825	-2.127758	1.959029
H	-5.909539	-0.102762	-1.359451
H	5.416684	-0.349891	1.393927
H	6.355692	0.872972	0.519041
H	6.668592	0.561242	2.224476

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	1.731185
S2	C9	1.838888
S2	P3	2.073782
P3	O6	1.479961
P3	O5	1.587377
P3	O4	1.622659
O4	C11	1.365260
O5	C16	1.444447
N7	C12	1.407150
N7	C13	1.352777
N7	N8	1.333836
N8	C14	1.314826
C9	H24	1.089470
C9	H23	1.088510
C9	C10	1.518119
C10	C15	1.518295
C10	H25	1.093124
C10	H26	1.094352
C11	C13	1.369839
C11	C14	1.402160
C12	C18	1.389905
C12	C17	1.389393
C13	H27	1.076768
C14	H31	1.079272
C15	H29	1.089948
C15	H30	1.091886
C15	H28	1.090378
C16	C21	1.508988
C16	H33	1.088704
C16	H32	1.091280
C17	H34	1.081966
C17	C19	1.385359
C18	H35	1.080837
C18	C20	1.384077
C19	H36	1.081532
C19	C22	1.385483
C20	H37	1.081629
C20	C22	1.385947
C21	H40	1.090955
C21	H39	1.089796
C21	H38	1.090926

Solvation input


CPCM Dielectric	-0.02602638Eh
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	-2079.47351956	Eh
Nuclear Repulsion	2290.53854901	Eh
Electronic Energy	-4370.01206856	Eh
One Electron Energy	-7412.58219576	Eh
Two Electron Energy	3042.57012720	Eh
Potential Energy	-4153.00820962	Eh
Kinetic Energy	2073.53469006	Eh
Virial Ratio	2.00286411
Dispersion correction	-0.020988257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.87178	-29.29748	1.57430
y	-7.87076	7.22776	-0.64300
z	-0.69057	1.10524	0.41466
μ [Debye]			4.44911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47351956	Eh
Final Single Point Energy	-2079.49450781
CPCM Dielectric	-0.02602638	Eh
Nuclear Repulsion	2290.53854901	Eh
Dispersion correction	-0.020988257	Eh

Report data

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