Isofenphos_CONF51_gas

Title:	Isofenphos_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382928
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_CONF51_gas
S	2.515628	1.885011	-0.499259
P	1.380672	0.424492	0.016182
O	0.338976	0.728009	1.233723
O	0.326165	-0.069962	-1.091108
O	-2.910233	-1.171075	-0.305995
O	-1.236945	-1.530202	1.133643
N	2.155352	-0.929852	0.542655
C	3.520872	-0.944412	1.062681
C	3.599853	-0.430253	2.494254
C	4.076353	-2.354728	0.928978
C	-0.833485	1.396923	1.051989
C	-1.998592	0.701110	0.723859
C	0.608771	0.001896	-2.489294
C	-3.026843	-2.571910	-0.604133
C	-0.844401	2.774729	1.199882
C	-3.177687	1.424899	0.559293
C	-1.979183	-0.778586	0.559547
C	-2.030737	3.472404	1.047526
C	-3.200057	2.798211	0.729465
C	-1.987573	-2.972447	-1.636096
C	-4.443463	-2.782427	-1.099322
C	1.619830	-1.031789	-2.933078
H	4.101912	-0.278998	0.421517
H	1.541403	-1.633188	0.938322
H	2.988529	-1.037127	3.164975
H	3.249064	0.599812	2.555401
H	4.626502	-0.455272	2.861843
H	3.520975	-3.061367	1.550473
H	4.026425	-2.699484	-0.103448
H	5.117174	-2.388480	1.250183
H	-0.352017	-0.158504	-2.978236
H	0.952965	1.008211	-2.739790
H	-2.868866	-3.145780	0.312533
H	0.079960	3.285632	1.432914
H	-4.089472	0.906037	0.299093
H	-2.038067	4.547214	1.170475
H	-4.127446	3.341169	0.608917
H	-2.118720	-2.406276	-2.559777
H	-0.974510	-2.811298	-1.271101
H	-2.091416	-4.031251	-1.875084
H	-4.635694	-2.212725	-2.009409
H	-5.176495	-2.486945	-0.348812
H	-4.604680	-3.836469	-1.325050
H	1.312690	-2.038793	-2.651400
H	2.603243	-0.838407	-2.505449
H	1.718108	-0.999473	-4.018688

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	1.920135
P2	O4	1.607035
P2	O3	1.630846
P2	N7	1.646679
O3	C11	1.362035
O4	C13	1.428270
O5	C17	1.330438
O5	C14	1.436949
O6	C17	1.202260
N7	C8	1.461261
N7	H24	1.013986
C8	C10	1.521653
C8	H23	1.091547
C8	C9	1.523154
C9	H27	1.090759
C9	H26	1.089874
C9	H25	1.091732
C10	H30	1.089780
C10	H28	1.092721
C10	H29	1.089611
C11	C12	1.396173
C11	C15	1.385764
C12	C16	1.393276
C12	C17	1.488918
C13	H32	1.092652
C13	C22	1.512511
C13	H31	1.089911
C14	H33	1.092959
C14	C21	1.515369
C14	C20	1.518374
C15	H34	1.081559
C15	C18	1.384686
C16	H35	1.080867
C16	C19	1.383996
C18	H36	1.081844
C18	C19	1.386726
C19	H37	1.081381
C20	H39	1.088801
C20	H38	1.091300
C20	H40	1.090397
C21	H42	1.089913
C21	H41	1.090766
C21	H43	1.089931
C22	H45	1.089662
C22	H46	1.090528
C22	H44	1.089832

Total SCF energy

	Value	Units
Total Energy	-1681.48815639	Eh
Nuclear Repulsion	2369.04189034	Eh
Electronic Energy	-4050.53004673	Eh
One Electron Energy	-7018.91875064	Eh
Two Electron Energy	2968.38870391	Eh
Potential Energy	-3357.39157793	Eh
Kinetic Energy	1675.90342153	Eh
Virial Ratio	2.00333237
Dispersion correction	-0.025654951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.53568	-3.41495	-0.87927
y	-21.21734	20.32647	-0.89087
z	-8.50406	7.92461	-0.57945
μ [Debye]			3.50596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.48815639	Eh
Final Single Point Energy	-1681.51381134
Nuclear Repulsion	2369.04189034	Eh
Dispersion correction	-0.025654951	Eh

Report data

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