Isofenphos_CONF178_octanol

Title:	Isofenphos_CONF178_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382908
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_CONF178_octanol
S	2.656649	1.349731	0.821557
P	1.320867	0.078481	0.263686
O	-0.091450	0.147663	1.097036
O	0.766983	0.235051	-1.230111
O	-1.810231	-1.235095	-0.421554
O	-2.835186	0.011841	-1.963668
N	1.745255	-1.499687	0.413303
C	2.746042	-2.001625	1.359858
C	2.227653	-2.023877	2.789994
C	3.189422	-3.379308	0.898201
C	-0.973455	1.176262	0.910814
C	-2.007710	1.078452	-0.023604
C	1.282135	1.151499	-2.211638
C	-1.991309	-2.453057	-1.184189
C	-0.809050	2.326457	1.669304
C	-2.866357	2.168087	-0.172831
C	-2.248122	-0.093640	-0.911643
C	-1.681692	3.390397	1.512540
C	-2.713863	3.312569	0.588255
C	-1.860638	-3.582831	-0.186554
C	-0.970138	-2.556372	-2.300319
C	0.384317	2.355483	-2.344806
H	3.600608	-1.325014	1.304550
H	1.010614	-2.167608	0.200912
H	1.334256	-2.646468	2.874953
H	1.975453	-1.020338	3.136198
H	2.981475	-2.424928	3.469369
H	2.360787	-4.091586	0.923639
H	3.580156	-3.349780	-0.119447
H	3.974393	-3.764544	1.549316
H	2.298815	1.448943	-1.949201
H	1.328669	0.591406	-3.145542
H	-2.999654	-2.453879	-1.605092
H	0.001779	2.378229	2.383778
H	-3.669324	2.113664	-0.895692
H	-1.549616	4.281983	2.111371
H	-3.398139	4.140376	0.460013
H	-0.865779	-3.608708	0.263316
H	-2.598961	-3.503093	0.612055
H	-2.021117	-4.535321	-0.691762
H	0.048114	-2.601582	-1.910860
H	-1.034882	-1.730550	-3.007938
H	-1.149591	-3.476027	-2.858723
H	0.775582	3.007094	-3.127679
H	0.344636	2.932608	-1.419909
H	-0.630518	2.072291	-2.625111

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	1.926554
P2	O4	1.600853
P2	N7	1.641068
P2	O3	1.641310
O3	C11	1.367709
O4	C13	1.438282
O5	C17	1.317139
O5	C14	1.448390
O6	C17	1.209350
N7	H24	1.015345
N7	C8	1.466111
C8	H23	1.091396
C8	C9	1.521352
C8	C10	1.519119
C9	H25	1.092243
C9	H27	1.091164
C9	H26	1.091124
C10	H28	1.092988
C10	H29	1.090483
C10	H30	1.090200
C11	C15	1.387546
C11	C12	1.397278
C12	C16	1.395295
C12	C17	1.490037
C13	H31	1.091322
C13	H32	1.089975
C13	C22	1.507776
C14	H33	1.092666
C14	C21	1.516315
C14	C20	1.512858
C15	H34	1.081941
C15	C18	1.384936
C16	C19	1.382876
C16	H35	1.081779
C18	C19	1.387709
C18	H36	1.082113
C19	H37	1.081640
C20	H38	1.092152
C20	H39	1.090530
C20	H40	1.090058
C21	H43	1.090772
C21	H42	1.089449
C21	H41	1.091128
C22	H45	1.090909
C22	H44	1.091135
C22	H46	1.090256

Solvation input


CPCM Dielectric	-0.02640646Eh
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	-1681.50932751	Eh
Nuclear Repulsion	2416.87045389	Eh
Electronic Energy	-4098.37978141	Eh
One Electron Energy	-7114.85109211	Eh
Two Electron Energy	3016.47131071	Eh
Potential Energy	-3357.35283098	Eh
Kinetic Energy	1675.84350346	Eh
Virial Ratio	2.00338088
Dispersion correction	-0.028305626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.46852	-4.61495	-0.14644
y	-18.75502	17.42181	-1.33321
z	-4.14989	4.12800	-0.02190
μ [Debye]			3.40958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.50932751	Eh
Final Single Point Energy	-1681.53763314
CPCM Dielectric	-0.02640646	Eh
Nuclear Repulsion	2416.87045389	Eh
Dispersion correction	-0.028305626	Eh

Report data

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