Isofenphos_CONF66_gas

Title:	Isofenphos_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382926
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_CONF66_gas
S	2.795808	1.551285	-0.666661
P	1.529491	0.208489	-0.138611
O	0.623186	0.594607	1.170826
O	0.378728	-0.133545	-1.206316
O	-2.867652	-1.077626	-0.117813
O	-1.066858	-1.568308	1.110877
N	2.152336	-1.251824	0.295547
C	3.525498	-1.435337	0.763889
C	3.711782	-0.973136	2.204002
C	3.910593	-2.895803	0.581224
C	-0.515133	1.330783	1.092070
C	-1.743754	0.712595	0.847960
C	0.271215	0.486460	-2.491282
C	-3.082698	-2.462226	-0.444738
C	-0.430612	2.705443	1.254366
C	-2.886071	1.509213	0.790613
C	-1.826362	-0.760100	0.645741
C	-1.579376	3.476137	1.203124
C	-2.810267	2.878447	0.975636
C	-2.187956	-2.868282	-1.602408
C	-4.554759	-2.595887	-0.777372
C	-0.578586	1.734965	-2.439695
H	4.157203	-0.824688	0.116616
H	1.475872	-1.877773	0.718690
H	4.740873	-1.124411	2.531941
H	3.059009	-1.526708	2.881660
H	3.483028	0.087428	2.305658
H	3.789350	-3.206826	-0.455561
H	4.950285	-3.055102	0.866061
H	3.297624	-3.548925	1.206839
H	1.265822	0.713919	-2.880109
H	-0.179528	-0.268063	-3.136556
H	-2.847366	-3.074130	0.429619
H	0.539572	3.154372	1.419973
H	-3.846416	1.050630	0.601510
H	-1.510517	4.547522	1.336756
H	-3.709534	3.477785	0.938871
H	-2.369443	-3.911969	-1.860998
H	-2.397490	-2.263094	-2.485944
H	-1.132792	-2.765470	-1.355030
H	-4.826140	-1.984116	-1.638559
H	-5.183008	-2.303328	0.063783
H	-4.785479	-3.633204	-1.019380
H	-1.568317	1.529966	-2.032417
H	-0.702379	2.132695	-3.447612
H	-0.106783	2.507135	-1.832876

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	1.919765
P2	O3	1.638628
P2	O4	1.606623
P2	N7	1.645887
O3	C11	1.357913
O4	C13	1.430770
O5	C17	1.329708
O5	C14	1.438834
O6	C17	1.202663
N7	C8	1.462394
N7	H24	1.014133
C8	C9	1.523895
C8	H23	1.091286
C8	C10	1.521389
C9	H25	1.090622
C9	H26	1.091684
C9	H27	1.089706
C10	H28	1.089201
C10	H29	1.089710
C10	H30	1.092563
C11	C15	1.386785
C11	C12	1.396874
C12	C16	1.393835
C12	C17	1.488807
C13	H32	1.090345
C13	H31	1.091864
C13	C22	1.511154
C14	H33	1.092844
C14	C21	1.515082
C14	C20	1.518435
C15	H34	1.081767
C15	C18	1.384288
C16	C19	1.383756
C16	H35	1.080889
C18	H36	1.081880
C18	C19	1.387111
C19	H37	1.081313
C20	H38	1.090454
C20	H40	1.088640
C20	H39	1.091235
C21	H43	1.089874
C21	H42	1.089876
C21	H41	1.090667
C22	H44	1.089710
C22	H45	1.090601
C22	H46	1.089529

Total SCF energy

	Value	Units
Total Energy	-1681.48765991	Eh
Nuclear Repulsion	2385.89373558	Eh
Electronic Energy	-4067.38139548	Eh
One Electron Energy	-7052.59861523	Eh
Two Electron Energy	2985.21721974	Eh
Potential Energy	-3357.38995270	Eh
Kinetic Energy	1675.90229279	Eh
Virial Ratio	2.00333275
Dispersion correction	-0.026764482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.75780	3.45749	-1.30031
y	-15.28271	14.78244	-0.50026
z	-7.29844	6.86677	-0.43166
μ [Debye]			3.70737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.48765991	Eh
Final Single Point Energy	-1681.51442439
Nuclear Repulsion	2385.89373558	Eh
Dispersion correction	-0.026764482	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License