Pyraclofos_CONF175_octanol

Title:	Pyraclofos_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393675
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_CONF175_octanol
Cl	-6.679877	-0.721312	-1.194903
S	2.692087	0.650879	-1.517166
P	3.232462	0.401364	0.474316
O	2.037094	1.109851	1.327605
O	4.430285	1.389192	0.765100
O	3.519500	-0.993424	0.862427
N	-1.205371	-0.142593	0.943051
N	-0.769595	-0.986717	1.880130
C	2.490339	-1.086710	-2.066555
C	1.184352	-1.728819	-1.638302
C	0.832008	0.468604	1.350965
C	-2.508108	-0.277519	0.427731
C	-0.263869	0.762358	0.586328
C	0.468152	-0.633316	2.141772
C	1.037285	-3.114838	-2.249427
C	4.437787	2.806725	0.482484
C	-2.868440	0.360469	-0.753321
C	-3.437962	-1.060366	1.103204
C	-4.154389	0.228546	-1.250071
C	-4.720008	-1.202125	0.600638
C	4.201571	3.612280	1.734356
C	-5.074041	-0.553261	-0.571375
H	3.357412	-1.660517	-1.742448
H	2.544173	-1.008454	-3.154239
H	1.144480	-1.803555	-0.550109
H	0.347937	-1.095914	-1.943162
H	-0.423003	1.536345	-0.144851
H	1.030305	-3.074013	-3.340099
H	0.104002	-3.580261	-1.930970
H	1.853151	-3.773522	-1.946804
H	1.056959	-1.163490	2.874574
H	3.702015	3.056229	-0.286737
H	5.422536	3.013053	0.065649
H	-2.161062	0.958049	-1.312055
H	-3.169179	-1.561937	2.021747
H	-4.424735	0.730860	-2.168854
H	-5.435869	-1.814902	1.131620
H	4.916599	3.352994	2.515357
H	4.334244	4.669405	1.500834
H	3.193195	3.482473	2.125158

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	1.730820
S2	P3	2.078524
S2	C9	1.833506
P3	O6	1.475959
P3	O4	1.630632
P3	O5	1.579601
O4	C11	1.365275
O5	C16	1.445451
N7	C13	1.353741
N7	C12	1.407439
N7	N8	1.334377
N8	C14	1.313532
C9	C10	1.517006
C9	H24	1.091824
C9	H23	1.089089
C10	C15	1.521891
C10	H25	1.091485
C10	H26	1.092290
C11	C13	1.368177
C11	C14	1.404277
C12	C17	1.389875
C12	C18	1.390590
C13	H27	1.076570
C14	H31	1.079248
C15	H30	1.091367
C15	H29	1.090436
C15	H28	1.091458
C16	H33	1.089061
C16	H32	1.093304
C16	C21	1.507282
C17	H34	1.081512
C17	C19	1.384857
C18	H35	1.080527
C18	C20	1.384309
C19	C22	1.384778
C19	H36	1.081466
C20	C22	1.385633
C20	H37	1.081617
C21	H39	1.090710
C21	H40	1.089219
C21	H38	1.090164

Solvation input


CPCM Dielectric	-0.03028152Eh
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	-2079.47414690	Eh
Nuclear Repulsion	2288.96546590	Eh
Electronic Energy	-4368.43961280	Eh
One Electron Energy	-7408.80320110	Eh
Two Electron Energy	3040.36358830	Eh
Potential Energy	-4153.00341653	Eh
Kinetic Energy	2073.52926963	Eh
Virial Ratio	2.00286703
Dispersion correction	-0.020157679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.50877	-22.65756	-0.14879
y	0.88465	1.08483	1.96948
z	-4.73388	3.23586	-1.49802
μ [Debye]			6.30092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4741469	Eh
Final Single Point Energy	-2079.49430458
CPCM Dielectric	-0.03028152	Eh
Nuclear Repulsion	2288.9654659	Eh
Dispersion correction	-0.020157679	Eh

Report data

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