Pyraclofos_CONF259_octanol

Title:	Pyraclofos_CONF259_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393657
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_CONF259_octanol
Cl	-7.059747	1.024207	1.173001
S	4.655606	-0.214778	-0.420784
P	2.727687	0.360450	0.025498
O	1.840829	-0.446623	-1.063315
O	2.635921	1.823132	-0.591899
O	2.300198	0.177714	1.429533
N	-1.624921	-0.557391	-0.515810
N	-1.447550	-1.717777	-1.143345
C	4.859998	-1.634204	0.724856
C	3.983094	-2.839059	0.435227
C	0.502801	-0.661224	-0.920414
C	-2.915618	-0.171725	-0.108290
C	-0.464170	0.129026	-0.358492
C	-0.161052	-1.802555	-1.394918
C	4.144801	-3.414805	-0.960217
C	3.222183	2.957525	0.088037
C	-3.090655	0.843342	0.824860
C	-4.025393	-0.816654	-0.644074
C	-4.366023	1.216742	1.215317
C	-5.299310	-0.452315	-0.245212
C	2.211916	3.652435	0.963894
C	-5.465075	0.565516	0.680332
H	4.720435	-1.272355	1.742253
H	5.915249	-1.891491	0.615174
H	4.252937	-3.596032	1.177316
H	2.935619	-2.597443	0.628875
H	-0.410899	1.101875	0.101032
H	3.545656	-4.318855	-1.073879
H	5.184001	-3.680119	-1.163423
H	3.824320	-2.712681	-1.730629
H	0.256487	-2.659244	-1.901919
H	3.573852	3.616001	-0.704898
H	4.096268	2.645828	0.665588
H	-2.245985	1.349257	1.272218
H	-3.903722	-1.604230	-1.373564
H	-4.490155	2.007019	1.943076
H	-6.155436	-0.961972	-0.666106
H	1.878417	3.016774	1.783778
H	2.670636	4.542296	1.396767
H	1.340784	3.972403	0.391722

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	1.730924
S2	P3	2.060807
S2	C9	1.835494
P3	O5	1.590295
P3	O6	1.479004
P3	O4	1.619691
O4	C11	1.362642
O5	C16	1.446673
N7	C12	1.407377
N7	N8	1.331073
N7	C13	1.357667
N8	C14	1.313603
C9	H23	1.088811
C9	C10	1.518065
C9	H24	1.091687
C10	H26	1.092283
C10	H25	1.093855
C10	C15	1.518189
C11	C14	1.403029
C11	C13	1.369410
C12	C17	1.389881
C12	C18	1.390898
C13	H27	1.077235
C14	H31	1.079493
C15	H29	1.091614
C15	H30	1.090514
C15	H28	1.090505
C16	H33	1.093044
C16	C21	1.506873
C16	H32	1.089040
C17	C19	1.385080
C17	H34	1.081456
C18	C20	1.383726
C18	H35	1.080387
C19	H36	1.081471
C19	C22	1.384998
C20	H37	1.081598
C20	C22	1.385673
C21	H38	1.089723
C21	H39	1.090713
C21	H40	1.090244

Solvation input


CPCM Dielectric	-0.02826124Eh
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	-2079.47487397	Eh
Nuclear Repulsion	2241.34370400	Eh
Electronic Energy	-4320.81857797	Eh
One Electron Energy	-7314.02342596	Eh
Two Electron Energy	2993.20484800	Eh
Potential Energy	-4153.00011847	Eh
Kinetic Energy	2073.52524450	Eh
Virial Ratio	2.00286933
Dispersion correction	-0.018678080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.56633	-30.94709	1.61924
y	-4.59018	5.41661	0.82642
z	0.95693	-0.91141	0.04552
μ [Debye]			4.62229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47487397	Eh
Final Single Point Energy	-2079.49355205
CPCM Dielectric	-0.02826124	Eh
Nuclear Repulsion	2241.343704	Eh
Dispersion correction	-0.018678080	Eh

Report data

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