Pyraclofos_CONF58_octanol

Title:	Pyraclofos_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393604
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_CONF58_octanol
Cl	-6.854118	-1.225927	0.892488
S	3.834017	-0.613529	-0.483595
P	2.885465	0.680173	0.834868
O	1.895463	1.620196	-0.054081
O	3.976556	1.736179	1.273317
O	2.223841	-0.006872	1.963450
N	-1.344032	0.375815	-0.501975
N	-0.931731	0.346503	-1.770570
C	3.092476	-2.230801	-0.035246
C	1.705163	-2.473190	-0.597434
C	0.692132	1.114445	-0.450815
C	-2.651626	-0.027129	-0.170222
C	-0.390987	0.837588	0.340252
C	0.306074	0.789794	-1.760316
C	1.647656	-2.485299	-2.114445
C	4.395646	2.920275	0.561161
C	-3.635614	-0.055740	-1.151696
C	-2.964279	-0.387158	1.135323
C	-4.927067	-0.433242	-0.826285
C	-4.258815	-0.751863	1.464280
C	5.083249	2.619209	-0.747568
C	-5.235079	-0.771754	0.481720
H	3.117058	-2.328387	1.048372
H	3.805591	-2.952450	-0.439133
H	1.375861	-3.442846	-0.212522
H	1.006470	-1.737807	-0.192823
H	-0.542177	0.965170	1.398761
H	2.283200	-3.271512	-2.527031
H	1.976373	-1.537007	-2.541443
H	0.630429	-2.664527	-2.464131
H	0.879287	0.867940	-2.671370
H	5.081973	3.415181	1.246051
H	3.538247	3.578702	0.417760
H	-3.402284	0.220710	-2.170098
H	-2.209744	-0.402950	1.910382
H	-5.687885	-0.450394	-1.594927
H	-4.493233	-1.027395	2.483490
H	5.456962	3.555077	-1.164944
H	5.935349	1.953012	-0.612799
H	4.408157	2.186608	-1.487525

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	1.730980
S2	P3	2.076478
S2	C9	1.834794
P3	O4	1.629103
P3	O5	1.580464
P3	O6	1.477658
O4	C11	1.364253
O5	C16	1.443913
N7	C13	1.353098
N7	C12	1.407915
N7	N8	1.334236
N8	C14	1.314828
C9	H23	1.088281
C9	H24	1.091987
C9	C10	1.516392
C10	H25	1.093997
C10	C15	1.518149
C10	H26	1.092094
C11	C13	1.369519
C11	C14	1.403293
C12	C17	1.390087
C12	C18	1.389899
C13	H27	1.076837
C14	H31	1.079212
C15	H29	1.090706
C15	H28	1.091913
C15	H30	1.090483
C16	H32	1.088600
C16	H33	1.090515
C16	C21	1.508711
C17	H34	1.080745
C17	C19	1.384287
C18	H35	1.081799
C18	C20	1.384574
C19	H36	1.081642
C19	C22	1.385763
C20	H37	1.081508
C20	C22	1.385248
C21	H38	1.090740
C21	H40	1.091068
C21	H39	1.089980

Solvation input


CPCM Dielectric	-0.02786050Eh
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	-2079.47338550	Eh
Nuclear Repulsion	2291.48932472	Eh
Electronic Energy	-4370.96271022	Eh
One Electron Energy	-7414.18892089	Eh
Two Electron Energy	3043.22621067	Eh
Potential Energy	-4152.99145749	Eh
Kinetic Energy	2073.51807199	Eh
Virial Ratio	2.00287208
Dispersion correction	-0.020744968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.16179	-27.19641	0.96538
y	-1.87605	2.46076	0.58471
z	-11.07815	10.28294	-0.79521
μ [Debye]			3.50934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4733855	Eh
Final Single Point Energy	-2079.49413046
CPCM Dielectric	-0.0278605	Eh
Nuclear Repulsion	2291.48932472	Eh
Dispersion correction	-0.020744968	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License