Pyraclofos_CONF232_octanol

Title:	Pyraclofos_CONF232_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393663
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_CONF232_octanol
Cl	-6.685708	-1.221606	-0.976186
S	2.647335	0.390571	-1.762065
P	3.210873	0.664773	0.211828
O	1.974704	1.471037	0.910543
O	4.270445	1.837652	0.103767
O	3.600368	-0.564523	0.939029
N	-1.213865	0.037564	0.862675
N	-0.717754	-0.607970	1.920421
C	2.615231	-1.442485	-1.865832
C	1.354042	-2.083434	-1.320146
C	0.807010	0.788398	1.090857
C	-2.519632	-0.246470	0.420497
C	-0.319426	0.898552	0.321841
C	0.509806	-0.167749	2.075756
C	0.099614	-1.729520	-2.099120
C	5.318115	2.027753	1.086224
C	-2.994861	0.277493	-0.776358
C	-3.337745	-1.071315	1.185189
C	-4.278446	-0.017834	-1.204617
C	-4.617979	-1.371564	0.754194
C	4.799565	2.560184	2.398344
C	-5.084355	-0.843147	-0.438470
H	3.511122	-1.829023	-1.384275
H	2.717543	-1.636851	-2.935382
H	1.511483	-3.165544	-1.357036
H	1.234073	-1.832552	-0.264005
H	-0.524299	1.523610	-0.529990
H	-0.085005	-0.654405	-2.104487
H	-0.776651	-2.212941	-1.666740
H	0.175977	-2.056269	-3.137950
H	1.136491	-0.534705	2.874020
H	5.998718	2.738773	0.621132
H	5.857582	1.089507	1.224082
H	-2.382898	0.914234	-1.399793
H	-2.981637	-1.486382	2.116549
H	-4.635628	0.395375	-2.137866
H	-5.244036	-2.016320	1.355860
H	5.650016	2.779955	3.044934
H	4.236817	3.483729	2.263522
H	4.171284	1.837721	2.919959

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	1.731098
S2	P3	2.070994
S2	C9	1.836271
P3	O5	1.584303
P3	O4	1.632905
P3	O6	1.480438
O4	C11	1.364558
O5	C16	1.448783
N7	N8	1.334791
N7	C13	1.354187
N7	C12	1.407560
N8	C14	1.313327
C9	H24	1.091871
C9	H23	1.088085
C9	C10	1.516307
C10	H25	1.094125
C10	H26	1.092139
C10	C15	1.518435
C11	C13	1.368348
C11	C14	1.404483
C12	C17	1.390267
C12	C18	1.390839
C13	H27	1.076237
C14	H31	1.079174
C15	H28	1.090864
C15	H30	1.091679
C15	H29	1.090178
C16	H33	1.091025
C16	H32	1.088614
C16	C21	1.507991
C17	H34	1.081022
C17	C19	1.384996
C18	H35	1.080058
C18	C20	1.383801
C19	H36	1.081330
C19	C22	1.384779
C20	C22	1.385344
C20	H37	1.081508
C21	H38	1.090708
C21	H39	1.089861
C21	H40	1.090308

Solvation input


CPCM Dielectric	-0.02751137Eh
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	-2079.47420270	Eh
Nuclear Repulsion	2305.90673871	Eh
Electronic Energy	-4385.38094141	Eh
One Electron Energy	-7443.06374558	Eh
Two Electron Energy	3057.68280417	Eh
Potential Energy	-4153.00950343	Eh
Kinetic Energy	2073.53530072	Eh
Virial Ratio	2.00286414
Dispersion correction	-0.021640671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.29560	-23.71714	0.57846
y	-1.17971	1.92558	0.74587
z	0.55618	-1.38152	-0.82534
μ [Debye]			3.18702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4742027	Eh
Final Single Point Energy	-2079.49584338
CPCM Dielectric	-0.02751137	Eh
Nuclear Repulsion	2305.90673871	Eh
Dispersion correction	-0.021640671	Eh

Report data

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