Pyraclofos_CONF483_octanol

Title:	Pyraclofos_CONF483_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393618
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_CONF483_octanol
Cl	-7.256844	-0.204265	-0.743232
S	2.607158	0.520405	-1.279574
P	3.023982	0.327773	0.739617
O	1.672146	0.932536	1.402775
O	4.080854	1.420054	1.182809
O	3.416447	-1.022191	1.191246
N	-1.581148	-0.242342	0.902202
N	-1.092195	-1.294412	1.558375
C	3.785502	-0.694734	-1.993464
C	3.183762	-2.080392	-2.131854
C	0.489889	0.253973	1.306637
C	-2.931420	-0.230262	0.501088
C	-0.652848	0.727575	0.721620
C	0.165972	-1.015093	1.815499
C	4.156973	-3.037418	-2.803744
C	4.097858	2.778840	0.692334
C	-3.379353	0.682365	-0.446544
C	-3.823406	-1.139535	1.059205
C	-4.711729	0.695751	-0.825132
C	-5.152534	-1.134726	0.672239
C	5.253427	2.971736	-0.254170
C	-5.592782	-0.214404	-0.265246
H	4.702940	-0.702302	-1.404849
H	4.038248	-0.278306	-2.969678
H	2.906470	-2.461073	-1.147750
H	2.263460	-2.017659	-2.716771
H	-0.852383	1.666635	0.232976
H	4.435232	-2.691411	-3.801034
H	3.712296	-4.027274	-2.912453
H	5.074062	-3.150651	-2.223163
H	0.790516	-1.713683	2.350325
H	4.196158	3.412623	1.572826
H	3.151071	3.033839	0.211706
H	-2.705081	1.386536	-0.914434
H	-3.490674	-1.854302	1.797885
H	-5.048302	1.411783	-1.562385
H	-5.837096	-1.846880	1.112646
H	5.292668	4.016626	-0.564379
H	6.203797	2.728217	0.221515
H	5.144736	2.361175	-1.151244

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	1.731380
S2	P3	2.070744
S2	C9	1.837035
P3	O5	1.583185
P3	O6	1.476618
P3	O4	1.622645
O4	C11	1.366536
O5	C16	1.444699
N7	C12	1.408642
N7	N8	1.332850
N7	C13	1.354655
N8	C14	1.314198
C9	H24	1.091003
C9	C10	1.517001
C9	H23	1.090054
C10	H25	1.090995
C10	C15	1.521340
C10	H26	1.092254
C11	C13	1.368354
C11	C14	1.405130
C12	C18	1.390651
C12	C17	1.389798
C13	H27	1.077228
C14	H31	1.078945
C15	H28	1.091667
C15	H29	1.090582
C15	H30	1.091306
C16	H32	1.089316
C16	C21	1.506127
C16	H33	1.091986
C17	C19	1.385184
C17	H34	1.081398
C18	C20	1.384322
C18	H35	1.080394
C19	C22	1.384958
C19	H36	1.081446
C20	C22	1.385528
C20	H37	1.081548
C21	H39	1.090312
C21	H38	1.090672
C21	H40	1.090569

Solvation input


CPCM Dielectric	-0.03133830Eh
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	-2079.47550620	Eh
Nuclear Repulsion	2222.12129136	Eh
Electronic Energy	-4301.59679755	Eh
One Electron Energy	-7275.38544761	Eh
Two Electron Energy	2973.78865006	Eh
Potential Energy	-4152.98834093	Eh
Kinetic Energy	2073.51283474	Eh
Virial Ratio	2.00287564
Dispersion correction	-0.017887494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.87592	-38.29640	0.57952
y	-0.75954	2.94020	2.18066
z	-13.09688	11.29494	-1.80193
μ [Debye]			7.33962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4755062	Eh
Final Single Point Energy	-2079.49339369
CPCM Dielectric	-0.0313383	Eh
Nuclear Repulsion	2222.12129136	Eh
Dispersion correction	-0.017887494	Eh

Report data

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