Isofenphos_CONF95_octanol

Title:	Isofenphos_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382899
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_CONF95_octanol
S	2.423300	2.579899	0.153282
P	1.606515	0.933448	-0.436364
O	0.028793	1.038807	-0.877678
O	2.053563	0.396588	-1.876461
O	-2.892569	-1.735388	-0.627398
O	-0.660617	-1.685721	-0.670634
N	1.747829	-0.307204	0.625446
C	2.121841	-0.210634	2.036321
C	0.904592	-0.043739	2.933551
C	2.936257	-1.437165	2.416329
C	-0.979418	1.197548	0.029080
C	-1.880560	0.153684	0.255072
C	3.393980	0.563588	-2.364574
C	-2.958433	-3.091349	-1.134730
C	-1.155262	2.428029	0.646783
C	-2.951420	0.373981	1.123084
C	-1.721618	-1.172508	-0.399871
C	-2.212922	2.617660	1.520728
C	-3.109703	1.588102	1.766810
C	-2.774968	-3.099480	-2.638761
C	-4.311896	-3.620943	-0.713398
C	4.402475	-0.299952	-1.646136
H	2.754986	0.672132	2.135108
H	1.233603	-1.147164	0.378872
H	1.204238	0.024983	3.980732
H	0.223472	-0.892380	2.837652
H	0.351702	0.864211	2.687809
H	2.345503	-2.351197	2.319255
H	3.819852	-1.536701	1.785001
H	3.269214	-1.368048	3.452451
H	3.339667	0.293797	-3.418612
H	3.672620	1.618182	-2.304944
H	-2.170964	-3.680463	-0.658357
H	-0.469820	3.236268	0.431177
H	-3.661169	-0.419200	1.314228
H	-2.339074	3.578397	2.002445
H	-3.937951	1.733439	2.447112
H	-3.541304	-2.499349	-3.132384
H	-1.796076	-2.727008	-2.938760
H	-2.863341	-4.122139	-3.007398
H	-4.435149	-3.591279	0.370026
H	-4.411442	-4.659778	-1.028569
H	-5.125034	-3.054255	-1.170476
H	4.546435	0.008861	-0.610449
H	5.365122	-0.209330	-2.150993
H	4.114984	-1.351669	-1.660361

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	1.930187
P2	O3	1.641665
P2	O4	1.600609
P2	N7	1.639094
O3	C11	1.365247
O4	C13	1.436266
O5	C14	1.449260
O5	C17	1.318988
O6	C17	1.209307
N7	H24	1.015263
N7	C8	1.462798
C8	C9	1.521371
C8	C10	1.520545
C8	H23	1.090829
C9	H27	1.091077
C9	H25	1.091375
C9	H26	1.092388
C10	H29	1.090515
C10	H28	1.092643
C10	H30	1.090498
C11	C15	1.388006
C11	C12	1.397420
C12	C16	1.395964
C12	C17	1.487615
C13	H32	1.092412
C13	H31	1.089373
C13	C22	1.509608
C14	C21	1.513226
C14	H33	1.092746
C14	C20	1.515201
C15	H34	1.081465
C15	C18	1.385058
C16	C19	1.383303
C16	H35	1.081395
C18	C19	1.387358
C18	H36	1.082119
C19	H37	1.081632
C20	H40	1.090658
C20	H39	1.089479
C20	H38	1.091371
C21	H41	1.090816
C21	H42	1.090147
C21	H43	1.091444
C22	H46	1.090395
C22	H45	1.090771
C22	H44	1.090292

Solvation input


CPCM Dielectric	-0.02359649Eh
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	-1681.51044936	Eh
Nuclear Repulsion	2338.03979734	Eh
Electronic Energy	-4019.55024670	Eh
One Electron Energy	-6957.96065943	Eh
Two Electron Energy	2938.41041273	Eh
Potential Energy	-3357.35462565	Eh
Kinetic Energy	1675.84417629	Eh
Virial Ratio	2.00338115
Dispersion correction	-0.025276285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51011	-0.77955	-1.28966
y	-21.50618	19.68344	-1.82274
z	5.05232	-4.28505	0.76727
μ [Debye]			6.00119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.51044936	Eh
Final Single Point Energy	-1681.53572564
CPCM Dielectric	-0.02359649	Eh
Nuclear Repulsion	2338.03979734	Eh
Dispersion correction	-0.025276285	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License