Isofenphos_CONF101_gas

Title:	Isofenphos_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382948
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_CONF101_gas
S	2.340318	2.603946	0.406300
P	1.575290	1.022679	-0.379900
O	0.020973	1.144452	-0.892814
O	2.129178	0.605338	-1.820878
O	-2.856780	-1.663212	-1.003413
O	-0.626802	-1.626276	-0.899645
N	1.642400	-0.310605	0.579364
C	1.957800	-0.347495	2.002133
C	0.697729	-0.328835	2.858206
C	2.821082	-1.567137	2.295538
C	-1.005648	1.206413	-0.002939
C	-1.895938	0.135427	0.108751
C	3.502749	0.796387	-2.161076
C	-2.858738	-2.937765	-1.676607
C	-1.209015	2.366652	0.733270
C	-2.987073	0.257202	0.968709
C	-1.695738	-1.128140	-0.650015
C	-2.281963	2.454163	1.603010
C	-3.171486	1.397336	1.728177
C	-4.183047	-3.024226	-2.407222
C	-2.674829	-4.063388	-0.674791
C	4.443364	-0.108501	-1.393856
H	2.539118	0.550967	2.215503
H	1.145384	-1.117423	0.217302
H	0.057451	-1.184459	2.632933
H	0.118679	0.578071	2.684752
H	0.947659	-0.370448	3.919359
H	3.116119	-1.586932	3.344999
H	2.281097	-2.494516	2.090452
H	3.725684	-1.562507	1.688075
H	3.556133	0.586933	-3.228997
H	3.774207	1.843953	-2.008005
H	-2.038365	-2.953166	-2.398145
H	-0.521057	3.192338	0.615006
H	-3.690241	-0.559344	1.054578
H	-2.425205	3.357853	2.180309
H	-4.012667	1.466188	2.404070
H	-4.234170	-3.957670	-2.967382
H	-5.023657	-3.005009	-1.712505
H	-4.303248	-2.203556	-3.113587
H	-1.714264	-4.001927	-0.166207
H	-2.712448	-5.023818	-1.189583
H	-3.469368	-4.055628	0.072938
H	4.149280	-1.154228	-1.478692
H	4.483888	0.155972	-0.337436
H	5.451040	-0.006130	-1.798061

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	1.924522
P2	O3	1.641283
P2	O4	1.599182
P2	N7	1.643879
O3	C11	1.360025
O4	C13	1.427912
O5	C14	1.441416
O5	C17	1.326352
O6	C17	1.205437
N7	C8	1.457776
N7	H24	1.014430
C8	C10	1.522783
C8	C9	1.523479
C8	H23	1.091188
C9	H27	1.090982
C9	H25	1.092152
C9	H26	1.089892
C10	H29	1.092555
C10	H28	1.090324
C10	H30	1.089650
C11	C15	1.389070
C11	C12	1.397176
C12	C16	1.394608
C12	C17	1.487416
C13	C22	1.514003
C13	H31	1.089576
C13	H32	1.092939
C14	C21	1.518053
C14	H33	1.092642
C14	C20	1.514948
C15	H34	1.081217
C15	C18	1.383952
C16	C19	1.382283
C16	H35	1.081002
C18	C19	1.387012
C18	H36	1.081872
C19	H37	1.081276
C20	H38	1.089821
C20	H40	1.089449
C20	H39	1.090700
C21	H42	1.090345
C21	H41	1.088632
C21	H43	1.091078
C22	H46	1.090538
C22	H45	1.089776
C22	H44	1.089600

Total SCF energy

	Value	Units
Total Energy	-1681.48997438	Eh
Nuclear Repulsion	2347.34818922	Eh
Electronic Energy	-4028.83816360	Eh
One Electron Energy	-6975.47322037	Eh
Two Electron Energy	2946.63505677	Eh
Potential Energy	-3357.38653851	Eh
Kinetic Energy	1675.89656412	Eh
Virial Ratio	2.00333756
Dispersion correction	-0.025665513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36547	-0.60374	-0.96920
y	-23.29859	21.88009	-1.41850
z	5.92878	-5.67580	0.25298
μ [Debye]			4.41387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.48997438	Eh
Final Single Point Energy	-1681.5156399
Nuclear Repulsion	2347.34818922	Eh
Dispersion correction	-0.025665513	Eh

Report data

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