Isofenphos_CONF154_gas

Title:	Isofenphos_CONF154_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382934
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_CONF154_gas
S	2.563184	1.577376	1.171450
P	1.466645	0.312507	0.223326
O	0.126743	0.933376	-0.496785
O	2.133527	-0.345248	-1.077058
O	-1.286900	-1.336194	-1.021871
O	-3.337962	-0.695947	-1.640976
N	0.911934	-0.951591	1.103764
C	1.206300	-1.219301	2.507113
C	0.094847	-0.698524	3.407932
C	1.452562	-2.708822	2.696657
C	-0.988452	1.273168	0.212945
C	-2.187003	0.597020	-0.026271
C	3.033980	0.375761	-1.923435
C	-1.229706	-2.372411	-2.023132
C	-0.949957	2.339327	1.102822
C	-3.341304	1.028528	0.625317
C	-2.341369	-0.524706	-0.993637
C	-2.100712	2.722764	1.769939
C	-3.300767	2.068119	1.534630
C	-0.255609	-3.411107	-1.504440
C	-0.787580	-1.774109	-3.345618
C	2.348599	1.422804	-2.773859
H	2.125279	-0.681066	2.743742
H	0.155642	-1.487097	0.699366
H	-0.027479	0.377208	3.284062
H	0.316516	-0.896062	4.457533
H	-0.859794	-1.174145	3.172812
H	1.715219	-2.927117	3.731704
H	0.561114	-3.293472	2.456463
H	2.265573	-3.053964	2.059046
H	3.817203	0.831225	-1.312622
H	3.496468	-0.386258	-2.550531
H	-2.222524	-2.816019	-2.128189
H	-0.018544	2.866289	1.258303
H	-4.276676	0.528382	0.414047
H	-2.058699	3.549335	2.466813
H	-4.202845	2.376733	2.044435
H	-0.186449	-4.236181	-2.213147
H	0.743653	-2.992339	-1.378962
H	-0.583256	-3.826910	-0.550724
H	-1.503654	-1.042510	-3.717153
H	-0.700164	-2.559247	-4.097158
H	0.185190	-1.292352	-3.240744
H	1.958815	2.242578	-2.171698
H	1.527001	0.999333	-3.351018
H	3.070961	1.843236	-3.474420

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	1.923858
P2	O4	1.602614
P2	O3	1.642978
P2	N7	1.637321
O3	C11	1.364857
O4	C13	1.430742
O5	C17	1.330870
O5	C14	1.442061
O6	C17	1.200654
N7	H24	1.011080
N7	C8	1.458667
C8	C9	1.522502
C8	C10	1.521593
C8	H23	1.090969
C9	H26	1.090789
C9	H27	1.092170
C9	H25	1.089728
C10	H29	1.092789
C10	H28	1.089937
C10	H30	1.089338
C11	C12	1.396755
C11	C15	1.389265
C12	C17	1.489260
C12	C16	1.393979
C13	H32	1.089870
C13	H31	1.092693
C13	C22	1.513032
C14	C20	1.515518
C14	C21	1.517369
C14	H33	1.092480
C15	H34	1.081385
C15	C18	1.384307
C16	H35	1.081528
C16	C19	1.381754
C18	H36	1.081951
C18	C19	1.387106
C19	H37	1.081151
C20	H40	1.090788
C20	H38	1.089860
C20	H39	1.090704
C21	H42	1.090365
C21	H41	1.089053
C21	H43	1.090582
C22	H46	1.090576
C22	H44	1.089293
C22	H45	1.089708

Total SCF energy

	Value	Units
Total Energy	-1681.48844952	Eh
Nuclear Repulsion	2411.78853560	Eh
Electronic Energy	-4093.27698512	Eh
One Electron Energy	-7103.78450271	Eh
Two Electron Energy	3010.50751759	Eh
Potential Energy	-3357.38696294	Eh
Kinetic Energy	1675.89851342	Eh
Virial Ratio	2.00333549
Dispersion correction	-0.027974531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.83042	-3.82601	0.00441
y	-16.09973	15.24938	-0.85035
z	-1.97536	1.98011	0.00475
μ [Debye]			2.16149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.48844952	Eh
Final Single Point Energy	-1681.51642405
Nuclear Repulsion	2411.7885356	Eh
Dispersion correction	-0.027974531	Eh

Report data

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