Isofenphos_CONF128_gas

Title:	Isofenphos_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382943
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_CONF128_gas
S	2.844617	1.763665	1.216711
P	1.622461	0.611049	0.284474
O	0.201000	0.351916	1.052819
O	1.039641	1.154476	-1.106259
O	-3.128990	-1.498160	-0.389944
O	-0.907354	-1.518020	-0.616081
N	2.187556	-0.905666	-0.020893
C	3.180065	-1.580683	0.812596
C	2.583317	-2.095180	2.116722
C	3.820212	-2.696833	0.000173
C	-0.923940	1.072347	0.803997
C	-2.010321	0.455850	0.180006
C	1.793394	2.017625	-1.957832
C	-3.252974	-2.841245	-0.888140
C	-1.004054	2.390810	1.229254
C	-3.180686	1.194944	0.002644
C	-1.921836	-0.945142	-0.311868
C	-2.166341	3.111280	1.020285
C	-3.257642	2.515230	0.404249
C	-3.267552	-2.838676	-2.405820
C	-4.534509	-3.392768	-0.296405
C	2.926738	1.302966	-2.660852
H	3.943832	-0.836661	1.047209
H	1.487005	-1.519827	-0.422696
H	2.184479	-1.274742	2.713780
H	3.337708	-2.606394	2.716173
H	1.771262	-2.799205	1.924579
H	4.252968	-2.311480	-0.922800
H	4.611626	-3.181103	0.571988
H	3.089118	-3.465566	-0.262159
H	1.070922	2.402357	-2.677224
H	2.173680	2.861417	-1.376861
H	-2.403061	-3.429083	-0.533019
H	-0.150489	2.836913	1.723376
H	-4.035464	0.733924	-0.471071
H	-2.221098	4.141667	1.345661
H	-4.168291	3.075705	0.243688
H	-3.394827	-3.856689	-2.775423
H	-4.095263	-2.239572	-2.788335
H	-2.336882	-2.451768	-2.817933
H	-4.510608	-3.373089	0.792859
H	-4.670642	-4.427932	-0.608892
H	-5.404583	-2.825733	-0.630076
H	3.690891	0.979043	-1.955303
H	3.396897	1.981165	-3.373502
H	2.569489	0.431242	-3.207895

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	1.921264
P2	O3	1.636476
P2	O4	1.602851
P2	N7	1.647120
O3	C11	1.358832
O4	C13	1.427707
O5	C17	1.330092
O5	C14	1.437863
O6	C17	1.204121
N7	H24	1.014599
N7	C8	1.461310
C8	H23	1.091766
C8	C9	1.523667
C8	C10	1.521713
C9	H26	1.090774
C9	H25	1.090261
C9	H27	1.091789
C10	H29	1.089874
C10	H30	1.092825
C10	H28	1.089795
C11	C15	1.387662
C11	C12	1.396301
C12	C16	1.395518
C12	C17	1.487464
C13	H31	1.089729
C13	C22	1.513091
C13	H32	1.092762
C14	C20	1.517752
C14	H33	1.092711
C14	C21	1.515473
C15	H34	1.082468
C15	C18	1.383350
C16	C19	1.382159
C16	H35	1.080551
C18	C19	1.387701
C18	H36	1.081927
C19	H37	1.081293
C20	H40	1.088890
C20	H39	1.091031
C20	H38	1.090484
C21	H43	1.090823
C21	H41	1.089704
C21	H42	1.089837
C22	H44	1.089337
C22	H46	1.089397
C22	H45	1.090355

Total SCF energy

	Value	Units
Total Energy	-1681.48931713	Eh
Nuclear Repulsion	2324.76990238	Eh
Electronic Energy	-4006.25921951	Eh
One Electron Energy	-6930.54962385	Eh
Two Electron Energy	2924.29040434	Eh
Potential Energy	-3357.38710239	Eh
Kinetic Energy	1675.89778526	Eh
Virial Ratio	2.00333644
Dispersion correction	-0.023653151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.93523	-0.27058	-1.20580
y	-19.80246	19.11570	-0.68675
z	-11.02859	10.06939	-0.95920
μ [Debye]			4.28779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.48931713	Eh
Final Single Point Energy	-1681.51297028
Nuclear Repulsion	2324.76990238	Eh
Dispersion correction	-0.023653151	Eh

Report data

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