Isofenphos_CONF171_octanol

Title:	Isofenphos_CONF171_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382910
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_CONF171_octanol
S	2.426088	2.462596	0.640981
P	1.607111	0.950089	-0.232700
O	0.047420	1.174750	-0.691300
O	2.085578	0.631170	-1.725953
O	-2.830217	-1.705122	-0.771423
O	-0.620103	-1.502190	-0.994041
N	1.716099	-0.447467	0.611951
C	2.054279	-0.607782	2.024920
C	0.808812	-0.635154	2.898223
C	2.887943	-1.868797	2.190470
C	-0.964581	1.181014	0.225472
C	-1.842561	0.096043	0.306012
C	3.484606	0.416773	-1.989724
C	-2.865993	-2.939346	-1.529221
C	-1.156123	2.306810	1.013900
C	-2.902172	0.165643	1.212945
C	-1.674648	-1.107251	-0.552593
C	-2.206241	2.347981	1.915560
C	-3.075387	1.272084	2.024490
C	-2.873203	-2.631803	-3.012873
C	-4.112308	-3.668826	-1.078345
C	4.082056	1.607584	-2.696289
H	2.662981	0.252982	2.305138
H	1.241883	-1.242128	0.195692
H	0.243984	0.294065	2.809987
H	1.077061	-0.762576	3.948425
H	0.150358	-1.460963	2.619265
H	3.792827	-1.826877	1.583113
H	3.187531	-1.996442	3.231246
H	2.323766	-2.757531	1.897752
H	4.027883	0.201244	-1.065570
H	3.540875	-0.477688	-2.610444
H	-1.984754	-3.533047	-1.275230
H	-0.485618	3.149160	0.911174
H	-3.592989	-0.661679	1.298632
H	-2.344070	3.225944	2.532980
H	-3.895078	1.299905	2.729637
H	-3.737765	-2.023925	-3.285569
H	-1.970047	-2.111613	-3.331335
H	-2.929696	-3.564144	-3.576083
H	-5.015919	-3.101211	-1.307773
H	-4.092162	-3.871586	-0.006794
H	-4.180021	-4.626788	-1.594121
H	5.122668	1.395521	-2.945734
H	4.061441	2.495846	-2.065198
H	3.554951	1.826879	-3.625396

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	1.929176
P2	O3	1.641165
P2	O4	1.600139
P2	N7	1.636605
O3	C11	1.365524
O4	C13	1.439729
O5	C14	1.448740
O5	C17	1.319347
O6	C17	1.209512
N7	C8	1.461694
N7	H24	1.014711
C8	C10	1.520711
C8	C9	1.521379
C8	H23	1.090851
C9	H26	1.091384
C9	H27	1.092401
C9	H25	1.090992
C10	H29	1.090532
C10	H30	1.092624
C10	H28	1.090621
C11	C15	1.387704
C11	C12	1.398033
C12	C16	1.396477
C12	C17	1.487721
C13	H31	1.093464
C13	C22	1.508049
C13	H32	1.090193
C14	H33	1.092508
C14	C21	1.512855
C14	C20	1.515209
C15	H34	1.081519
C15	C18	1.384714
C16	C19	1.383048
C16	H35	1.081218
C18	C19	1.387384
C18	H36	1.082138
C19	H37	1.081619
C20	H40	1.090714
C20	H39	1.089819
C20	H38	1.091488
C21	H42	1.090752
C21	H41	1.091484
C21	H43	1.090092
C22	H45	1.089821
C22	H44	1.090902
C22	H46	1.090491

Solvation input


CPCM Dielectric	-0.02464240Eh
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	-1681.51104071	Eh
Nuclear Repulsion	2336.55703204	Eh
Electronic Energy	-4018.06807275	Eh
One Electron Energy	-6954.96437750	Eh
Two Electron Energy	2936.89630475	Eh
Potential Energy	-3357.36713814	Eh
Kinetic Energy	1675.85609743	Eh
Virial Ratio	2.00337436
Dispersion correction	-0.025003825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23620	-0.04913	-1.28533
y	-20.27028	18.07707	-2.19321
z	0.18103	0.40269	0.58373
μ [Debye]			6.62964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.51104071	Eh
Final Single Point Energy	-1681.53604453
CPCM Dielectric	-0.0246424	Eh
Nuclear Repulsion	2336.55703204	Eh
Dispersion correction	-0.025003825	Eh

Report data

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