Pyraclofos_CONF200_water

Title:	Pyraclofos_CONF200_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393569
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_CONF200_water
Cl	-6.925158	-1.296523	-0.770260
S	2.692917	0.499540	-1.424277
P	3.248416	0.403374	0.563579
O	1.964615	-0.041305	1.443720
O	3.356840	1.936056	0.968995
O	4.391838	-0.484428	0.868562
N	-1.416988	0.309288	0.639391
N	-1.130685	1.598038	0.833041
C	3.123568	-1.187534	-1.990336
C	2.180636	-2.266317	-1.491899
C	0.688927	0.352402	1.149903
C	-2.727670	-0.078949	0.297521
C	-0.337078	-0.488856	0.818423
C	0.145463	1.646538	1.145868
C	2.528191	-3.611081	-2.113397
C	4.470002	2.760842	0.549023
C	-2.996796	-1.385633	-0.091753
C	-3.758876	0.852438	0.350797
C	-4.289276	-1.762592	-0.415890
C	-5.049456	0.478664	0.018630
C	5.622136	2.667463	1.516268
C	-5.310128	-0.828151	-0.360174
H	4.159652	-1.392590	-1.723103
H	3.079771	-1.108234	-3.077974
H	2.238347	-2.340396	-0.403491
H	1.151684	-1.993869	-1.735805
H	-0.358135	-1.561319	0.725911
H	1.860638	-4.392195	-1.749573
H	3.549497	-3.909837	-1.871079
H	2.440519	-3.580085	-3.200550
H	0.625791	2.588615	1.357884
H	4.071273	3.772526	0.510079
H	4.778189	2.488441	-0.462990
H	-2.214498	-2.128601	-0.157137
H	-3.564897	1.871143	0.651755
H	-4.486982	-2.781984	-0.717116
H	-5.844558	1.210122	0.064149
H	6.388223	3.384193	1.220013
H	5.310648	2.912896	2.531428
H	6.075733	1.677257	1.518196

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	1.730857
S2	P3	2.066252
S2	C9	1.830875
P3	O4	1.618806
P3	O5	1.589098
P3	O6	1.479399
O4	C11	1.367009
O5	C16	1.447680
N7	C12	1.409074
N7	N8	1.334296
N7	C13	1.354729
N8	C14	1.314826
C9	H24	1.091404
C9	H23	1.089464
C9	C10	1.517014
C10	H25	1.092451
C10	C15	1.521658
C10	H26	1.091998
C11	C14	1.403623
C11	C13	1.367582
C12	C18	1.390578
C12	C17	1.389743
C13	H27	1.076652
C14	H31	1.078506
C15	H29	1.091347
C15	H30	1.091123
C15	H28	1.090016
C16	H33	1.092406
C16	H32	1.088120
C16	C21	1.507214
C17	H34	1.080864
C17	C19	1.384799
C18	H35	1.079798
C18	C20	1.384066
C19	C22	1.385072
C19	H36	1.081196
C20	H37	1.081337
C20	C22	1.385355
C21	H40	1.089156
C21	H39	1.089868
C21	H38	1.090118

Solvation input


CPCM Dielectric	-0.03639150Eh
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	-2079.46566579	Eh
Nuclear Repulsion	2250.55758849	Eh
Electronic Energy	-4330.02325428	Eh
One Electron Energy	-7332.06847035	Eh
Two Electron Energy	3002.04521608	Eh
Potential Energy	-4152.98975651	Eh
Kinetic Energy	2073.52409073	Eh
Virial Ratio	2.00286545
Dispersion correction	-0.018821234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.99869	-32.85549	0.14320
y	-3.24554	3.20636	-0.03919
z	-5.63566	4.35590	-1.27975
μ [Debye]			3.27469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46566579	Eh
Final Single Point Energy	-2079.48448702
CPCM Dielectric	-0.0363915	Eh
Nuclear Repulsion	2250.55758849	Eh
Dispersion correction	-0.018821234	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License