Pyraclofos_CONF288_octanol

Title:	Pyraclofos_CONF288_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393651
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_CONF288_octanol
Cl	-7.168753	1.121737	0.157711
S	3.006506	-0.533702	-1.590136
P	2.946580	0.325900	0.294618
O	1.899834	-0.512319	1.201191
O	2.101907	1.653578	0.069215
O	4.248741	0.414956	0.985183
N	-1.519126	-0.592699	0.447678
N	-1.175263	-1.802068	0.000941
C	4.683358	-1.281885	-1.638534
C	4.722788	-2.748164	-1.253718
C	0.615535	-0.743552	0.799740
C	-2.862096	-0.173388	0.374704
C	-0.460004	0.091553	0.941892
C	0.117407	-1.913176	0.203609
C	4.377892	-3.038838	0.195682
C	2.589445	2.768698	-0.707537
C	-3.806854	-0.990224	-0.238075
C	-3.254251	1.046858	0.913808
C	-5.130855	-0.591617	-0.305867
C	-4.577879	1.447183	0.843248
C	3.477362	3.675522	0.106538
C	-5.512382	0.625089	0.236114
H	5.349490	-0.678944	-1.023126
H	4.994612	-1.150342	-2.675182
H	4.068424	-3.317984	-1.917452
H	5.740751	-3.091631	-1.461035
H	-0.525295	1.085094	1.350737
H	5.013001	-2.476890	0.881821
H	4.512590	-4.098559	0.414913
H	3.339261	-2.796461	0.423870
H	0.649507	-2.811273	-0.070516
H	1.694368	3.293013	-1.039070
H	3.106800	2.403470	-1.598155
H	-3.517753	-1.939966	-0.663781
H	-2.548152	1.705037	1.400435
H	-5.856571	-1.235978	-0.783470
H	-4.869377	2.397808	1.268508
H	2.969889	4.032386	1.002983
H	4.404774	3.185374	0.401113
H	3.739585	4.545796	-0.496562

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	1.731003
S2	P3	2.072391
S2	C9	1.836832
P3	O5	1.589657
P3	O6	1.476629
P3	O4	1.618692
O4	C11	1.365304
O5	C16	1.443790
N7	C12	1.408799
N7	N8	1.334312
N7	C13	1.354322
N8	C14	1.313170
C9	H23	1.089035
C9	C10	1.516447
C9	H24	1.090331
C10	C15	1.517961
C10	H25	1.092442
C10	H26	1.094166
C11	C14	1.404110
C11	C13	1.369084
C12	C18	1.390474
C12	C17	1.391146
C13	H27	1.076355
C14	H31	1.079284
C15	H29	1.090511
C15	H30	1.090674
C15	H28	1.090842
C16	C21	1.507795
C16	H33	1.092817
C16	H32	1.089029
C17	H34	1.080192
C17	C19	1.384363
C18	H35	1.081009
C18	C20	1.384641
C19	H36	1.081651
C19	C22	1.385525
C20	C22	1.384827
C20	H37	1.081437
C21	H38	1.090181
C21	H39	1.089547
C21	H40	1.090810

Solvation input


CPCM Dielectric	-0.02904997Eh
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	-2079.47413405	Eh
Nuclear Repulsion	2251.67418631	Eh
Electronic Energy	-4331.14832036	Eh
One Electron Energy	-7334.47620260	Eh
Two Electron Energy	3003.32788224	Eh
Potential Energy	-4152.99793306	Eh
Kinetic Energy	2073.52379901	Eh
Virial Ratio	2.00286967
Dispersion correction	-0.018920533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.28112	-36.91136	0.36976
y	-2.71239	3.61726	0.90487
z	-4.98458	3.73754	-1.24704
μ [Debye]			4.02747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47413405	Eh
Final Single Point Energy	-2079.49305458
CPCM Dielectric	-0.02904997	Eh
Nuclear Repulsion	2251.67418631	Eh
Dispersion correction	-0.018920533	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License