Isofenphos_CONF146_gas

Title:	Isofenphos_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382936
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_CONF146_gas
S	2.835386	1.712527	1.281315
P	1.627491	0.595438	0.289623
O	0.191983	0.315517	1.023643
O	1.078184	1.184467	-1.095731
O	-3.124530	-1.495488	-0.440834
O	-0.909347	-1.482548	-0.732436
N	2.192263	-0.913597	-0.052281
C	3.153467	-1.624532	0.788524
C	2.506262	-2.201040	2.041557
C	3.833860	-2.699318	-0.046615
C	-0.925285	1.052181	0.788603
C	-2.011199	0.456119	0.145463
C	1.827892	2.119656	-1.872274
C	-3.251165	-2.823019	-0.978385
C	-1.001058	2.359443	1.247615
C	-3.179634	1.201545	-0.014486
C	-1.921670	-0.930648	-0.385242
C	-2.161046	3.088336	1.053973
C	-3.253102	2.511364	0.421331
C	-3.350315	-2.763823	-2.491703
C	-4.486264	-3.422326	-0.337340
C	3.019588	1.488305	-2.556253
H	3.903295	-0.889690	1.087819
H	1.499661	-1.508621	-0.494997
H	1.707548	-2.899147	1.782866
H	2.076995	-1.411146	2.658214
H	3.237663	-2.736556	2.648259
H	4.601200	-3.208179	0.536703
H	3.119958	-3.456624	-0.379066
H	4.306442	-2.268808	-0.928859
H	1.119297	2.508684	-2.603258
H	2.147084	2.948722	-1.236278
H	-2.371750	-3.405625	-0.693716
H	-0.147982	2.789341	1.756633
H	-4.034953	0.754726	-0.500938
H	-2.213471	4.110188	1.405715
H	-4.162155	3.078431	0.275098
H	-2.451949	-2.340201	-2.938440
H	-3.476481	-3.769641	-2.893697
H	-4.210018	-2.169797	-2.805251
H	-4.623615	-4.446605	-0.683583
H	-5.383498	-2.858537	-0.595911
H	-4.398266	-3.445978	0.748556
H	3.765430	1.162856	-1.831643
H	3.491884	2.219695	-3.213135
H	2.725639	0.630618	-3.160332

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	1.921029
P2	O3	1.636406
P2	O4	1.602467
P2	N7	1.647135
O3	C11	1.358751
O4	C13	1.428167
O5	C14	1.437823
O5	C17	1.330040
O6	C17	1.204133
N7	H24	1.014765
N7	C8	1.461607
C8	H23	1.091702
C8	C9	1.523590
C8	C10	1.521695
C9	H27	1.090785
C9	H26	1.090169
C9	H25	1.091888
C10	H28	1.089959
C10	H29	1.092562
C10	H30	1.089508
C11	C15	1.387576
C11	C12	1.395754
C12	C16	1.395164
C12	C17	1.487544
C13	H31	1.089857
C13	C22	1.512141
C13	H32	1.092577
C14	H33	1.092628
C14	C20	1.517717
C14	C21	1.515116
C15	H34	1.082428
C15	C18	1.383602
C16	C19	1.382375
C16	H35	1.080673
C18	C19	1.387703
C18	H36	1.081967
C19	H37	1.081354
C20	H38	1.089078
C20	H40	1.090994
C20	H39	1.090498
C21	H43	1.089712
C21	H42	1.090755
C21	H41	1.089907
C22	H44	1.089613
C22	H46	1.089470
C22	H45	1.090637

Total SCF energy

	Value	Units
Total Energy	-1681.48918476	Eh
Nuclear Repulsion	2323.50160832	Eh
Electronic Energy	-4004.99079308	Eh
One Electron Energy	-6928.00869520	Eh
Two Electron Energy	2923.01790212	Eh
Potential Energy	-3357.38951706	Eh
Kinetic Energy	1675.90033229	Eh
Virial Ratio	2.00333484
Dispersion correction	-0.023606516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94442	-0.25646	-1.20088
y	-19.30953	18.66859	-0.64094
z	-11.05578	10.10284	-0.95294
μ [Debye]			4.22354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.48918476	Eh
Final Single Point Energy	-1681.51279128
Nuclear Repulsion	2323.50160832	Eh
Dispersion correction	-0.023606516	Eh

Report data

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