Isofenphos_CONF77_octanol

Title:	Isofenphos_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382902
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_CONF77_octanol
S	1.368217	-0.882859	2.357775
P	1.198589	0.125860	0.718139
O	-0.268213	0.842121	0.689791
O	2.277536	1.299026	0.558918
O	-1.740773	-1.296852	-0.061500
O	-3.806151	-0.565494	-0.510323
N	1.290674	-0.565757	-0.776559
C	2.530943	-1.121480	-1.330980
C	2.783215	-2.546473	-0.859840
C	2.453197	-1.036444	-2.846851
C	-0.822760	1.413303	-0.426997
C	-1.966183	0.842804	-0.989459
C	2.965270	1.884934	1.677557
C	-2.212076	-2.541481	0.514487
C	-0.306393	2.597184	-0.934189
C	-2.579683	1.487890	-2.062686
C	-2.610347	-0.400598	-0.485830
C	-0.915284	3.206742	-2.018683
C	-2.050247	2.650600	-2.591369
C	-2.572852	-2.320331	1.969427
C	-1.087403	-3.536581	0.335464
C	2.087774	2.815695	2.477207
H	3.353320	-0.488415	-0.992538
H	0.473342	-1.116061	-1.019863
H	1.977366	-3.212173	-1.178004
H	2.856780	-2.599176	0.226481
H	3.714704	-2.930853	-1.277927
H	1.621086	-1.632159	-3.229702
H	2.312347	-0.007012	-3.177384
H	3.368672	-1.416181	-3.301674
H	3.369301	1.092902	2.310976
H	3.804632	2.423329	1.239069
H	-3.088431	-2.876246	-0.044652
H	0.558231	3.053674	-0.472236
H	-3.471726	1.057514	-2.498748
H	-0.500856	4.125759	-2.411955
H	-2.526783	3.126844	-3.437479
H	-2.890050	-3.264254	2.414085
H	-1.713250	-1.953365	2.532706
H	-3.393739	-1.612419	2.086578
H	-0.845870	-3.682569	-0.718220
H	-1.392035	-4.502434	0.739107
H	-0.186806	-3.221031	0.865082
H	2.685028	3.272808	3.267461
H	1.262235	2.287703	2.955712
H	1.680711	3.618596	1.861826

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	1.932536
P2	O4	1.601810
P2	N7	1.649526
P2	O3	1.632587
O3	C11	1.371491
O4	C13	1.437922
O5	C14	1.450169
O5	C17	1.318896
O6	C17	1.207368
N7	H24	1.014920
N7	C8	1.467814
C8	C10	1.520244
C8	C9	1.521913
C8	H23	1.091613
C9	H25	1.092601
C9	H26	1.090084
C9	H27	1.090970
C10	H29	1.090331
C10	H28	1.092639
C10	H30	1.090486
C11	C15	1.387607
C11	C12	1.396155
C12	C17	1.488166
C12	C16	1.394394
C13	H32	1.089344
C13	H31	1.091685
C13	C22	1.508561
C14	H33	1.092109
C14	C21	1.512337
C14	C20	1.515228
C15	C18	1.385076
C15	H34	1.081369
C16	H35	1.082180
C16	C19	1.382643
C18	H36	1.082130
C18	C19	1.387589
C19	H37	1.081572
C20	H39	1.091267
C20	H40	1.090284
C20	H38	1.090562
C21	H42	1.090229
C21	H41	1.090826
C21	H43	1.091395
C22	H46	1.090433
C22	H44	1.090947
C22	H45	1.090531

Solvation input


CPCM Dielectric	-0.02557871Eh
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	-1681.50826663	Eh
Nuclear Repulsion	2396.67857077	Eh
Electronic Energy	-4078.18683740	Eh
One Electron Energy	-7074.25908423	Eh
Two Electron Energy	2996.07224682	Eh
Potential Energy	-3357.34867072	Eh
Kinetic Energy	1675.84040409	Eh
Virial Ratio	2.00338210
Dispersion correction	-0.027407550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.82109	-9.27183	1.54926
y	-10.04382	10.51872	0.47490
z	-3.98599	2.39210	-1.59389
μ [Debye]			5.77734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.50826663	Eh
Final Single Point Energy	-1681.53567418
CPCM Dielectric	-0.02557871	Eh
Nuclear Repulsion	2396.67857077	Eh
Dispersion correction	-0.027407550	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License