Isofenphos_CONF59_octanol

Title:	Isofenphos_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382905
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H24NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Isofenphos_CONF59_octanol
S	2.848440	1.604863	-0.339343
P	1.508497	0.348281	0.240842
O	0.449282	0.895686	1.358913
O	0.518086	-0.159677	-0.921733
O	-2.661800	-1.079791	-0.276273
O	-1.251064	-1.300266	1.443609
N	2.075596	-0.947219	1.075884
C	3.284861	-1.676087	0.683610
C	3.838726	-2.397426	1.900993
C	3.026749	-2.633925	-0.471321
C	-0.689894	1.572166	1.021406
C	-1.852547	0.877891	0.680201
C	0.533627	0.304948	-2.282677
C	-2.813880	-2.513463	-0.422686
C	-0.662109	2.957302	1.023257
C	-2.989844	1.609478	0.343365
C	-1.870831	-0.609428	0.670857
C	-1.807690	3.666793	0.698067
C	-2.972772	2.994245	0.358472
C	-1.671164	-3.071288	-1.247958
C	-4.161125	-2.729423	-1.075390
C	-0.317056	1.534279	-2.482007
H	4.013007	-0.927344	0.364960
H	1.361495	-1.532961	1.497405
H	4.763559	-2.916453	1.647779
H	3.133258	-3.142571	2.276291
H	4.055885	-1.698825	2.709450
H	3.935414	-3.177334	-0.734646
H	2.263314	-3.368705	-0.206094
H	2.691250	-2.105251	-1.364978
H	1.562233	0.491342	-2.596100
H	0.152320	-0.529925	-2.870265
H	-2.813912	-2.970290	0.569344
H	0.253131	3.473109	1.283472
H	-3.901310	1.093847	0.072142
H	-1.784968	4.748633	0.705304
H	-3.867011	3.546523	0.102768
H	-1.803809	-4.147175	-1.367065
H	-1.649340	-2.625719	-2.244102
H	-0.701854	-2.914318	-0.775492
H	-4.969389	-2.318347	-0.469336
H	-4.343383	-3.798314	-1.186953
H	-4.206329	-2.277378	-2.067690
H	-1.351920	1.364378	-2.185147
H	-0.313485	1.795670	-3.541567
H	0.072343	2.390119	-1.930357

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	P2	1.926411
P2	O4	1.609508
P2	O3	1.634525
P2	N7	1.642321
O3	C11	1.367208
O4	C13	1.438154
O5	C17	1.320579
O5	C14	1.449131
O6	C17	1.207690
N7	H24	1.015241
N7	C8	1.465418
C8	H23	1.091948
C8	C10	1.522479
C8	C9	1.519578
C9	H27	1.090323
C9	H25	1.090331
C9	H26	1.092600
C10	H28	1.091011
C10	H30	1.091182
C10	H29	1.092282
C11	C15	1.385416
C11	C12	1.396496
C12	C17	1.487461
C12	C16	1.393601
C13	C22	1.508194
C13	H32	1.089802
C13	H31	1.091333
C14	C21	1.512524
C14	H33	1.092160
C14	C20	1.515930
C15	C18	1.386175
C15	H34	1.082328
C16	C19	1.384955
C16	H35	1.081761
C18	H36	1.082103
C18	C19	1.387466
C19	H37	1.081693
C20	H38	1.090557
C20	H39	1.091472
C20	H40	1.089691
C21	H41	1.090677
C21	H43	1.091351
C21	H42	1.090042
C22	H46	1.090143
C22	H45	1.091332
C22	H44	1.089925

Solvation input


CPCM Dielectric	-0.02526387Eh
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	-1681.50997147	Eh
Nuclear Repulsion	2398.58869905	Eh
Electronic Energy	-4080.09867052	Eh
One Electron Energy	-7078.71892513	Eh
Two Electron Energy	2998.62025462	Eh
Potential Energy	-3357.35453735	Eh
Kinetic Energy	1675.84456589	Eh
Virial Ratio	2.00338063
Dispersion correction	-0.027795138	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.62602	1.79904	-1.82698
y	-20.57603	19.43779	-1.13824
z	-12.83435	11.38651	-1.44784
μ [Debye]			6.59386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.50997147	Eh
Final Single Point Energy	-1681.5377666
CPCM Dielectric	-0.02526387	Eh
Nuclear Repulsion	2398.58869905	Eh
Dispersion correction	-0.027795138	Eh

Report data

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