Isofenphos_CONF59_gas

Title:	Isofenphos_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382927
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_CONF59_gas
S	2.902051	1.575312	-0.352238
P	1.528891	0.362534	0.220968
O	0.467619	0.920402	1.328152
O	0.535823	-0.116162	-0.961405
O	-2.699168	-1.109539	-0.243267
O	-1.146297	-1.327138	1.349111
N	2.038662	-0.965788	1.040529
C	3.245227	-1.705108	0.688126
C	3.799522	-2.382177	1.932236
C	2.998670	-2.701998	-0.439062
C	-0.680162	1.566376	0.993548
C	-1.833367	0.854287	0.655178
C	0.569733	0.383574	-2.300950
C	-2.802165	-2.536280	-0.402915
C	-0.675566	2.952925	0.990592
C	-2.981888	1.571148	0.324792
C	-1.830210	-0.634226	0.642579
C	-1.831284	3.645265	0.672074
C	-2.987772	2.955006	0.339811
C	-1.698858	-3.037406	-1.317460
C	-4.184007	-2.802868	-0.963673
C	-0.238147	1.649231	-2.470806
H	3.971718	-0.963604	0.348253
H	1.304204	-1.502564	1.486895
H	4.731626	-2.899439	1.704270
H	3.100875	-3.123970	2.326270
H	3.996901	-1.651937	2.715673
H	3.911865	-3.243027	-0.690097
H	2.243884	-3.437750	-0.152975
H	2.651410	-2.199990	-1.342286
H	1.605115	0.550006	-2.606212
H	0.161265	-0.421402	-2.913071
H	-2.706464	-3.010648	0.576856
H	0.239317	3.473862	1.239562
H	-3.882422	1.038497	0.052826
H	-1.824404	4.727095	0.676447
H	-3.891774	3.492950	0.089424
H	-1.789132	-4.116310	-1.446841
H	-1.769739	-2.574641	-2.303087
H	-0.709798	-2.832607	-0.911104
H	-4.963506	-2.433486	-0.297503
H	-4.331759	-3.875778	-1.085524
H	-4.315547	-2.334841	-1.940085
H	-1.270802	1.516242	-2.149879
H	-0.245853	1.931844	-3.524572
H	0.198182	2.475104	-1.910238

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	1.919626
P2	O4	1.616583
P2	O3	1.631984
P2	N7	1.641946
O3	C11	1.358913
O4	C13	1.430128
O5	C17	1.328809
O5	C14	1.439335
O6	C17	1.202935
N7	H24	1.013311
N7	C8	1.458280
C8	H23	1.092305
C8	C10	1.524839
C8	C9	1.521011
C9	H27	1.089028
C9	H25	1.090113
C9	H26	1.092533
C10	H28	1.090714
C10	H30	1.090145
C10	H29	1.092190
C11	C15	1.386560
C11	C12	1.396942
C12	C17	1.488570
C12	C16	1.393609
C13	H31	1.092200
C13	C22	1.511095
C13	H32	1.090653
C14	C21	1.514928
C14	H33	1.092765
C14	C20	1.518159
C15	C18	1.384367
C15	H34	1.081837
C16	C19	1.383952
C16	H35	1.081038
C18	H36	1.081861
C18	C19	1.387199
C19	H37	1.081340
C20	H38	1.090377
C20	H39	1.091163
C20	H40	1.088718
C21	H41	1.089883
C21	H43	1.090749
C21	H42	1.089869
C22	H45	1.091033
C22	H46	1.089351
C22	H44	1.089521

Total SCF energy

	Value	Units
Total Energy	-1681.48795264	Eh
Nuclear Repulsion	2399.94492940	Eh
Electronic Energy	-4081.43288204	Eh
One Electron Energy	-7080.52085203	Eh
Two Electron Energy	2999.08796999	Eh
Potential Energy	-3357.38521200	Eh
Kinetic Energy	1675.89725935	Eh
Virial Ratio	2.00333594
Dispersion correction	-0.027626007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.97763	2.63160	-1.34603
y	-20.35535	19.57976	-0.77559
z	-12.32754	11.48891	-0.83862
μ [Debye]			4.48728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.48795264	Eh
Final Single Point Energy	-1681.51557865
Nuclear Repulsion	2399.9449294	Eh
Dispersion correction	-0.027626007	Eh

Report data

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