Pyraclofos_CONF491_water

Title:	Pyraclofos_CONF491_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393532
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_CONF491_water
Cl	-7.145151	-1.462293	-0.069511
S	4.091637	-0.388261	-1.335841
P	3.066058	0.621001	0.140332
O	1.713908	1.167513	-0.571682
O	3.841868	2.001644	0.245645
O	2.816285	-0.154002	1.377997
N	-1.584700	0.489772	0.361866
N	-1.203375	1.151174	1.456713
C	3.583882	-2.113243	-0.969480
C	2.110323	-2.412604	-1.174311
C	0.492511	1.005251	0.020099
C	-2.907021	0.016304	0.251367
C	-0.579702	0.369578	-0.540897
C	0.056962	1.471574	1.269861
C	1.594004	-2.091571	-2.565156
C	5.161009	2.091763	0.838944
C	-3.336898	-0.622144	-0.906359
C	-3.791336	0.193151	1.310282
C	-4.640660	-1.078950	-1.005777
C	-5.094217	-0.262746	1.211291
C	5.089116	2.261993	2.335207
C	-5.514098	-0.896031	0.053171
H	3.907973	-2.355826	0.041044
H	4.194486	-2.701161	-1.656774
H	1.987117	-3.480200	-0.972808
H	1.511330	-1.899291	-0.418503
H	-0.676860	-0.128102	-1.490990
H	1.623936	-1.021301	-2.771992
H	0.560179	-2.418486	-2.676308
H	2.185128	-2.594656	-3.332519
H	0.606089	2.024151	2.016416
H	5.619914	2.958957	0.368226
H	5.754071	1.215608	0.566785
H	-2.676739	-0.775204	-1.748190
H	-3.472672	0.684425	2.217288
H	-4.963033	-1.572085	-1.912365
H	-5.773106	-0.118984	2.040448
H	6.096313	2.432489	2.716510
H	4.479500	3.122582	2.610307
H	4.691945	1.376993	2.830794

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	1.730907
S2	P3	2.061434
S2	C9	1.835102
P3	O5	1.587182
P3	O4	1.622945
P3	O6	1.481496
O4	C11	1.366874
O5	C16	1.449227
N7	C13	1.356263
N7	C12	1.408870
N7	N8	1.334748
N8	C14	1.313780
C9	C10	1.517547
C9	H23	1.088596
C9	H24	1.091264
C10	C15	1.517925
C10	H25	1.093410
C10	H26	1.092487
C11	C14	1.403234
C11	C13	1.366908
C12	C18	1.390895
C12	C17	1.390230
C13	H27	1.076941
C14	H31	1.078993
C15	H28	1.090484
C15	H30	1.091498
C15	H29	1.089964
C16	C21	1.507631
C16	H32	1.088207
C16	H33	1.092447
C17	H34	1.080702
C17	C19	1.385045
C18	H35	1.079610
C18	C20	1.383886
C19	H36	1.081207
C19	C22	1.384819
C20	H37	1.081230
C20	C22	1.385132
C21	H38	1.090370
C21	H39	1.089920
C21	H40	1.089301

Solvation input


CPCM Dielectric	-0.03562431Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2079.46337155	Eh
Nuclear Repulsion	2249.52347180	Eh
Electronic Energy	-4328.98684334	Eh
One Electron Energy	-7330.56116841	Eh
Two Electron Energy	3001.57432507	Eh
Potential Energy	-4152.99982732	Eh
Kinetic Energy	2073.53645577	Eh
Virial Ratio	2.00285836
Dispersion correction	-0.019284489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.90280	-29.41771	1.48510
y	-3.29178	2.74494	-0.54684
z	-1.49668	0.11950	-1.37718
μ [Debye]			5.33243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46337155	Eh
Final Single Point Energy	-2079.48265604
CPCM Dielectric	-0.03562431	Eh
Nuclear Repulsion	2249.5234718	Eh
Dispersion correction	-0.019284489	Eh

Report data

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