Isofenphos_CONF131_gas

Title:	Isofenphos_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382941
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_CONF131_gas
S	2.664545	2.167115	0.598077
P	1.746231	0.641971	-0.133988
O	0.182769	0.864476	-0.576766
O	2.303824	0.139837	-1.551440
O	-3.057461	-1.451301	-0.613008
O	-0.862100	-1.765049	-0.365800
N	1.644333	-0.663446	0.846341
C	2.679791	-1.074799	1.785731
C	2.025340	-1.672806	3.021804
C	3.674777	-2.035630	1.146270
C	-0.820290	1.152670	0.297444
C	-1.874043	0.247203	0.442147
C	2.878910	1.030181	-2.510275
C	-3.234733	-2.751457	-1.208662
C	-0.851317	2.377217	0.950538
C	-2.959021	0.601587	1.243101
C	-1.846263	-1.083289	-0.221239
C	-1.923027	2.694183	1.766995
C	-2.979713	1.808405	1.917563
C	-2.840047	-2.717591	-2.673672
C	-4.694534	-3.105537	-1.009154
C	1.860293	1.933879	-3.169354
H	3.208266	-0.166092	2.081499
H	0.979136	-1.374066	0.558035
H	2.778095	-1.942558	3.762673
H	1.467493	-2.579239	2.775723
H	1.335820	-0.963475	3.477267
H	4.148588	-1.585250	0.274320
H	4.459365	-2.312233	1.851417
H	3.179618	-2.953225	0.822150
H	3.661576	1.623479	-2.031242
H	3.350841	0.380666	-3.247360
H	-2.605280	-3.470895	-0.678318
H	-0.035797	3.072796	0.810839
H	-3.788044	-0.083868	1.350574
H	-1.934257	3.646478	2.280242
H	-3.820286	2.060994	2.549063
H	-3.437859	-1.988535	-3.222277
H	-1.786991	-2.475322	-2.803786
H	-3.011647	-3.696272	-3.122783
H	-4.962472	-3.119050	0.047231
H	-4.892610	-4.097280	-1.415106
H	-5.348294	-2.397865	-1.520288
H	2.341529	2.495092	-3.971137
H	1.448695	2.654935	-2.464266
H	1.039263	1.362943	-3.600704

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	1.924911
P2	O3	1.640114
P2	O4	1.603814
P2	N7	1.635708
O3	C11	1.361406
O4	C13	1.429266
O5	C17	1.325110
O5	C14	1.441053
O6	C17	1.205932
N7	C8	1.457339
N7	H24	1.015179
C8	H23	1.092022
C8	C9	1.521116
C8	C10	1.523845
C9	H25	1.090089
C9	H27	1.089052
C9	H26	1.092415
C10	H30	1.091887
C10	H28	1.089787
C10	H29	1.090559
C11	C15	1.388168
C11	C12	1.396855
C12	C16	1.394379
C12	C17	1.486964
C13	H32	1.089900
C13	C22	1.512824
C13	H31	1.092722
C14	H33	1.093191
C14	C21	1.515320
C14	C20	1.517623
C15	H34	1.080934
C15	C18	1.384064
C16	C19	1.382656
C16	H35	1.081054
C18	C19	1.387032
C18	H36	1.081857
C19	H37	1.081275
C20	H40	1.090396
C20	H39	1.088371
C20	H38	1.090811
C21	H42	1.089764
C21	H41	1.089919
C21	H43	1.090624
C22	H45	1.089258
C22	H44	1.090598
C22	H46	1.089092

Total SCF energy

	Value	Units
Total Energy	-1681.49245727	Eh
Nuclear Repulsion	2323.54423778	Eh
Electronic Energy	-4005.03669505	Eh
One Electron Energy	-6928.00612144	Eh
Two Electron Energy	2922.96942639	Eh
Potential Energy	-3357.38862541	Eh
Kinetic Energy	1675.89616814	Eh
Virial Ratio	2.00333928
Dispersion correction	-0.023387054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.13912	2.86247	-1.27665
y	-17.18809	16.28378	-0.90431
z	-4.60388	4.35390	-0.24998
μ [Debye]			4.02705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.49245727	Eh
Final Single Point Energy	-1681.51584433
Nuclear Repulsion	2323.54423778	Eh
Dispersion correction	-0.023387054	Eh

Report data

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