Imicyafos_CONF643_octanol

Title:	Imicyafos_CONF643_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383018
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21N4O2PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Imicyafos_CONF643_octanol
S	1.909448	1.157920	0.523925
P	1.106396	-0.220793	-0.799376
O	0.770013	0.749449	-2.008830
O	1.946692	-1.411766	-1.077534
N	-0.396478	-0.770078	-0.223767
N	-2.305082	-0.703737	0.883836
N	-1.281382	1.325439	0.090591
N	-2.831563	3.121947	0.739461
C	-0.599388	-2.146230	0.234439
C	-2.067027	-2.118825	0.640579
C	-1.384416	0.041150	0.268086
C	-3.584854	-0.255228	1.400557
C	-4.660717	-0.117073	0.337773
C	3.263383	0.168847	1.256923
C	0.108022	0.267595	-3.199717
C	2.804420	-0.840172	2.292224
C	1.112980	-0.005431	-4.289754
C	3.992058	-1.544510	2.931072
C	-2.142667	2.227253	0.463413
H	-0.402173	-2.861965	-0.558238
H	0.048121	-2.369579	1.084280
H	-2.259904	-2.701786	1.539547
H	-2.718180	-2.485565	-0.157272
H	-3.887063	-0.990671	2.146451
H	-3.449645	0.680146	1.940502
H	-5.600448	0.173936	0.807940
H	-4.409411	0.645648	-0.399252
H	-4.830896	-1.057533	-0.187465
H	3.906543	0.923741	1.714509
H	3.839114	-0.297902	0.458494
H	-0.584501	1.057212	-3.488729
H	-0.485054	-0.623342	-2.980129
H	2.148212	-1.578666	1.825416
H	2.212865	-0.333656	3.057948
H	4.586341	-2.078890	2.187907
H	4.651480	-0.836751	3.436624
H	3.661269	-2.272589	3.672596
H	1.789647	-0.816069	-4.019098
H	0.586439	-0.296781	-5.199415
H	1.704532	0.881667	-4.517434

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C14	1.829943
S1	P2	2.072889
P2	O3	1.586601
P2	O4	1.483875
P2	N5	1.700491
O3	C15	1.445208
N5	C9	1.464554
N5	C11	1.369683
N6	C12	1.451199
N6	C10	1.455444
N6	C11	1.334777
N7	C11	1.300584
N7	C19	1.301567
N8	C19	1.162436
C9	H21	1.091505
C9	C10	1.523045
C9	H20	1.086051
C10	H22	1.088664
C10	H23	1.093190
C12	C13	1.518578
C12	H25	1.088461
C12	H24	1.090213
C13	H26	1.090338
C13	H27	1.090002
C13	H28	1.090551
C14	H30	1.089408
C14	H29	1.092202
C14	C16	1.516778
C15	C17	1.507536
C15	H31	1.089317
C15	H32	1.092578
C16	C18	1.521415
C16	H34	1.092167
C16	H33	1.092654
C17	H40	1.090282
C17	H39	1.090694
C17	H38	1.090077
C18	H36	1.091487
C18	H37	1.090586
C18	H35	1.091343

Solvation input


CPCM Dielectric	-0.04418930Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
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	-1541.04726787	Eh
Nuclear Repulsion	1913.96344094	Eh
Electronic Energy	-3455.01070881	Eh
One Electron Energy	-5917.99679899	Eh
Two Electron Energy	2462.98609019	Eh
Potential Energy	-3077.00577659	Eh
Kinetic Energy	1535.95850873	Eh
Virial Ratio	2.00331308
Dispersion correction	-0.020380591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94134	0.39648	-0.54486
y	-15.51089	11.52427	-3.98662
z	3.25384	-2.91216	0.34168
μ [Debye]			10.26420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.04726787	Eh
Final Single Point Energy	-1541.06764846
CPCM Dielectric	-0.0441893	Eh
Nuclear Repulsion	1913.96344094	Eh
Dispersion correction	-0.020380591	Eh

Report data

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