Isofenphos_CONF94_octanol

Title:	Isofenphos_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382900
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_CONF94_octanol
S	2.375218	2.578504	0.221569
P	1.606214	0.924743	-0.406368
O	0.023834	0.985966	-0.840131
O	2.053362	0.433812	-1.861426
O	-2.900863	-1.738436	-0.555506
O	-0.671878	-1.754047	-0.444902
N	1.800688	-0.341792	0.615918
C	2.166845	-0.272891	2.029923
C	0.953611	-0.047306	2.920143
C	2.906269	-1.549495	2.399750
C	-0.995337	1.191351	0.043069
C	-1.896604	0.159061	0.315155
C	3.377338	0.645416	-2.368706
C	-2.965028	-3.102953	-1.037161
C	-1.193528	2.457882	0.576721
C	-2.985446	0.423747	1.147304
C	-1.730838	-1.199385	-0.268326
C	-2.272231	2.694742	1.412268
C	-3.165067	1.674986	1.709148
C	-2.622464	-3.161747	-2.512716
C	-4.377053	-3.569116	-0.755049
C	4.405557	-0.256486	-1.729028
H	2.849256	0.571076	2.142093
H	1.301765	-1.184991	0.351033
H	1.243664	-0.022579	3.971972
H	0.220290	-0.847085	2.794096
H	0.464980	0.900699	2.689882
H	3.219127	-1.522488	3.443757
H	2.267973	-2.426874	2.269312
H	3.796364	-1.685246	1.784563
H	3.301420	0.445769	-3.436948
H	3.652276	1.696041	-2.247119
H	-2.258145	-3.708383	-0.464155
H	-0.511713	3.256893	0.319624
H	-3.692139	-0.363453	1.372482
H	-2.418699	3.684813	1.823819
H	-4.008862	1.857401	2.360778
H	-3.313556	-2.555647	-3.101029
H	-1.606632	-2.826799	-2.718299
H	-2.702793	-4.192430	-2.859969
H	-4.616117	-3.509202	0.307520
H	-4.486330	-4.609683	-1.060687
H	-5.110527	-2.980217	-1.308752
H	4.589915	0.005494	-0.686923
H	5.349318	-0.154617	-2.265909
H	4.104547	-1.303454	-1.777378

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	1.928885
P2	O3	1.641897
P2	O4	1.599421
P2	N7	1.639207
O3	C11	1.364161
O4	C13	1.433535
O5	C17	1.319851
O5	C14	1.448453
O6	C17	1.208398
N7	H24	1.014925
N7	C8	1.462268
C8	C9	1.521617
C8	C10	1.520933
C8	H23	1.091122
C9	H27	1.091098
C9	H25	1.091369
C9	H26	1.092380
C10	H30	1.090483
C10	H29	1.092808
C10	H28	1.090211
C11	C15	1.388584
C11	C12	1.397117
C12	C16	1.395746
C12	C17	1.487718
C13	H32	1.092789
C13	H31	1.089387
C13	C22	1.509917
C14	H33	1.092962
C14	C21	1.513509
C14	C20	1.515938
C15	H34	1.081383
C15	C18	1.384862
C16	C19	1.383305
C16	H35	1.081575
C18	C19	1.387514
C18	H36	1.082159
C19	H37	1.081613
C20	H40	1.090571
C20	H39	1.089206
C20	H38	1.091365
C21	H42	1.090016
C21	H41	1.090777
C21	H43	1.091500
C22	H46	1.090453
C22	H45	1.090552
C22	H44	1.090231

Solvation input


CPCM Dielectric	-0.02266333Eh
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	-1681.51015443	Eh
Nuclear Repulsion	2336.04665190	Eh
Electronic Energy	-4017.55680633	Eh
One Electron Energy	-6953.97686920	Eh
Two Electron Energy	2936.42006287	Eh
Potential Energy	-3357.36309525	Eh
Kinetic Energy	1675.85294082	Eh
Virial Ratio	2.00337572
Dispersion correction	-0.025147754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23277	-1.01165	-1.24441
y	-21.37702	19.63148	-1.74555
z	4.13864	-3.56573	0.57291
μ [Debye]			5.64012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.51015443	Eh
Final Single Point Energy	-1681.53530219
CPCM Dielectric	-0.02266333	Eh
Nuclear Repulsion	2336.0466519	Eh
Dispersion correction	-0.025147754	Eh

Report data

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