Isofenphos_CONF125_gas

Title:	Isofenphos_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382944
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_CONF125_gas
S	2.827434	1.727688	-0.238610
P	1.477759	0.479715	0.311709
O	0.355941	1.046755	1.358346
O	0.568533	-0.078970	-0.900804
O	-2.583221	-1.166101	-0.388898
O	-1.178014	-1.290896	1.345459
N	1.978205	-0.815430	1.180672
C	3.220133	-1.532138	0.919774
C	3.727943	-2.135685	2.220440
C	3.053427	-2.585489	-0.170040
C	-0.800759	1.624173	0.937338
C	-1.893046	0.846747	0.543038
C	0.368457	0.613115	-2.137143
C	-2.630483	-2.598714	-0.520970
C	-0.868875	3.008914	0.905389
C	-3.057669	1.495379	0.136260
C	-1.821364	-0.640353	0.564550
C	-2.042344	3.632649	0.516610
C	-3.140685	2.876732	0.134642
C	-1.434816	-3.087587	-1.319252
C	-3.949075	-2.917398	-1.196345
C	1.225384	0.003780	-3.222155
H	3.941535	-0.785325	0.580322
H	1.241388	-1.347857	1.627897
H	3.878695	-1.364265	2.974247
H	4.675784	-2.649882	2.061634
H	3.021436	-2.867392	2.619587
H	2.304709	-3.327632	0.116108
H	2.735047	-2.133609	-1.109600
H	3.990907	-3.112024	-0.352467
H	-0.694275	0.518012	-2.366275
H	0.595140	1.675444	-2.025577
H	-2.611049	-3.047305	0.475321
H	0.001167	3.582267	1.195803
H	-3.911396	0.909595	-0.174744
H	-2.094638	4.713168	0.505562
H	-4.058371	3.361433	-0.169065
H	-0.493163	-2.846844	-0.829287
H	-1.486578	-4.170973	-1.431641
H	-1.426117	-2.647135	-2.317568
H	-4.059065	-3.996353	-1.303411
H	-4.004145	-2.475178	-2.191931
H	-4.794415	-2.553917	-0.611975
H	1.024587	-1.062266	-3.333153
H	2.283072	0.141399	-2.999281
H	1.016552	0.486887	-4.177266

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	1.918830
P2	N7	1.637969
P2	O4	1.615243
P2	O3	1.635683
O3	C11	1.359638
O4	C13	1.430925
O5	C17	1.328872
O5	C14	1.439464
O6	C17	1.202882
N7	C8	1.457437
N7	H24	1.013108
C8	C9	1.521142
C8	C10	1.524806
C8	H23	1.092418
C9	H25	1.089055
C9	H26	1.089964
C9	H27	1.092642
C10	H29	1.090107
C10	H30	1.090590
C10	H28	1.092353
C11	C15	1.386783
C11	C12	1.397482
C12	C17	1.488982
C12	C16	1.393750
C13	H32	1.091959
C13	C22	1.510915
C13	H31	1.091304
C14	C21	1.515380
C14	H33	1.092798
C14	C20	1.518509
C15	H34	1.081687
C15	C18	1.384639
C16	C19	1.383846
C16	H35	1.081072
C18	H36	1.081840
C18	C19	1.386962
C19	H37	1.081351
C20	H39	1.090429
C20	H40	1.091196
C20	H38	1.088455
C21	H43	1.090049
C21	H42	1.090772
C21	H41	1.089819
C22	H46	1.090523
C22	H45	1.089640
C22	H44	1.090456

Total SCF energy

	Value	Units
Total Energy	-1681.48848018	Eh
Nuclear Repulsion	2394.28917987	Eh
Electronic Energy	-4075.77766005	Eh
One Electron Energy	-7069.13657960	Eh
Two Electron Energy	2993.35891955	Eh
Potential Energy	-3357.38453010	Eh
Kinetic Energy	1675.89604993	Eh
Virial Ratio	2.00333698
Dispersion correction	-0.027173817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37243	-0.92997	-1.30239
y	-23.52259	22.69101	-0.83158
z	-13.13612	12.27828	-0.85784
μ [Debye]			4.49234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.48848018	Eh
Final Single Point Energy	-1681.515654
Nuclear Repulsion	2394.28917987	Eh
Dispersion correction	-0.027173817	Eh

Report data

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