Isofenphos_CONF141_gas

Title:	Isofenphos_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382938
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_CONF141_gas
S	2.511916	2.023148	1.118911
P	1.784113	0.735165	-0.113675
O	0.240304	1.007250	-0.630501
O	2.465035	0.701475	-1.560503
O	-2.943353	-1.465640	-1.017692
O	-0.729641	-1.682907	-0.880780
N	1.762598	-0.814375	0.406494
C	2.240486	-1.279692	1.703572
C	1.117353	-1.273595	2.731835
C	2.865536	-2.658329	1.545225
C	-0.813969	1.115363	0.222518
C	-1.823065	0.147371	0.220018
C	3.129828	1.836831	-2.119095
C	-3.074857	-2.696464	-1.754499
C	-0.935217	2.247728	1.019110
C	-2.943789	0.346701	1.028329
C	-1.740506	-1.081023	-0.614546
C	-2.042184	2.410521	1.831821
C	-3.049088	1.456959	1.843487
C	-4.351117	-2.568237	-2.560413
C	-3.103576	-3.873433	-0.796975
C	2.179753	2.932134	-2.549986
H	3.013138	-0.581630	2.029294
H	1.082298	-1.412048	-0.053400
H	0.720089	-0.266309	2.858687
H	1.469729	-1.623623	3.703131
H	0.298065	-1.923977	2.417564
H	3.264056	-3.011267	2.496727
H	2.129488	-3.390546	1.205706
H	3.678834	-2.636830	0.820837
H	3.856275	2.223233	-1.400086
H	3.679477	1.444077	-2.974352
H	-2.221989	-2.795594	-2.429885
H	-0.156865	2.996576	0.990165
H	-3.737075	-0.387183	1.026035
H	-2.119032	3.292428	2.453700
H	-3.918051	1.584698	2.474047
H	-4.311177	-1.713671	-3.235194
H	-4.497493	-3.463871	-3.163703
H	-5.221976	-2.453971	-1.913874
H	-2.174010	-3.961470	-0.236643
H	-3.238667	-4.800460	-1.354720
H	-3.931090	-3.785718	-0.091346
H	1.693355	3.396831	-1.693085
H	1.411943	2.554210	-3.223831
H	2.738096	3.709436	-3.072929

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	1.925582
P2	O3	1.650602
P2	O4	1.599406
P2	N7	1.634660
O3	C11	1.360449
O4	C13	1.429338
O5	C17	1.325631
O5	C14	1.440523
O6	C17	1.206231
N7	C8	1.458529
N7	H24	1.015640
C8	H23	1.091044
C8	C9	1.522757
C8	C10	1.521973
C9	H25	1.090200
C9	H26	1.090919
C9	H27	1.092243
C10	H29	1.092328
C10	H30	1.089336
C10	H28	1.090293
C11	C15	1.389788
C11	C12	1.398317
C12	C17	1.487368
C12	C16	1.396109
C13	H32	1.089878
C13	C22	1.512613
C13	H31	1.092706
C14	C21	1.517542
C14	C20	1.514853
C14	H33	1.092409
C15	H34	1.080483
C15	C18	1.382887
C16	H35	1.080691
C16	C19	1.381392
C18	H36	1.081850
C18	C19	1.386821
C19	H37	1.081212
C20	H38	1.089591
C20	H40	1.090626
C20	H39	1.089745
C21	H41	1.088952
C21	H43	1.091048
C21	H42	1.090279
C22	H44	1.089406
C22	H46	1.090603
C22	H45	1.089232

Total SCF energy

	Value	Units
Total Energy	-1681.49053768	Eh
Nuclear Repulsion	2335.97831755	Eh
Electronic Energy	-4017.46885524	Eh
One Electron Energy	-6952.82883950	Eh
Two Electron Energy	2935.35998427	Eh
Potential Energy	-3357.39304841	Eh
Kinetic Energy	1675.90251073	Eh
Virial Ratio	2.00333434
Dispersion correction	-0.024446004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.14727	5.77289	-1.37438
y	-16.74473	15.98473	-0.76000
z	-1.66153	1.36211	-0.29943
μ [Debye]			4.06384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.49053768	Eh
Final Single Point Energy	-1681.51498369
Nuclear Repulsion	2335.97831755	Eh
Dispersion correction	-0.024446004	Eh

Report data

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