Isofenphos_CONF94_gas

Title:	Isofenphos_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382924
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_CONF94_gas
S	2.394353	2.550549	0.140631
P	1.584779	0.910143	-0.458479
O	0.004719	0.979163	-0.891660
O	2.052710	0.370104	-1.889847
O	-2.924053	-1.749512	-0.589049
O	-0.694269	-1.770692	-0.503315
N	1.710660	-0.329285	0.613984
C	2.138582	-0.223175	2.004465
C	0.963397	0.020645	2.942204
C	2.918040	-1.475146	2.382209
C	-0.987817	1.171845	0.017440
C	-1.898939	0.145270	0.279199
C	3.384652	0.574538	-2.359212
C	-2.975906	-3.099107	-1.092244
C	-1.146556	2.418497	0.609703
C	-2.969538	0.402140	1.135662
C	-1.744638	-1.209023	-0.317234
C	-2.198982	2.641155	1.480327
C	-3.112175	1.632392	1.749534
C	-2.704262	-3.116950	-2.584951
C	-4.357204	-3.618488	-0.747889
C	4.408351	-0.263172	-1.623784
H	2.810087	0.634972	2.059260
H	1.155672	-1.147695	0.385418
H	1.299307	0.090706	3.977825
H	0.235941	-0.791694	2.881623
H	0.451254	0.949955	2.693062
H	3.296136	-1.400175	3.401995
H	2.288157	-2.366241	2.330743
H	3.766079	-1.622652	1.714088
H	3.353598	0.304455	-3.414826
H	3.638408	1.635455	-2.289951
H	-2.218718	-3.696219	-0.576934
H	-0.443683	3.205781	0.375533
H	-3.690970	-0.377966	1.334562
H	-2.308868	3.613058	1.942591
H	-3.939234	1.807177	2.423856
H	-3.435948	-2.512208	-3.122426
H	-1.707063	-2.749295	-2.819427
H	-2.776106	-4.139191	-2.957716
H	-4.539133	-3.591681	0.326562
H	-4.455221	-4.653203	-1.075796
H	-5.135443	-3.036070	-1.242562
H	4.519409	0.057532	-0.588075
H	5.379197	-0.156085	-2.108635
H	4.139888	-1.319282	-1.633298

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	1.924909
P2	O3	1.639817
P2	O4	1.599817
P2	N7	1.643838
O3	C11	1.359675
O4	C13	1.426943
O5	C17	1.325531
O5	C14	1.441284
O6	C17	1.205559
N7	H24	1.014913
N7	C8	1.458703
C8	C9	1.523109
C8	C10	1.522392
C8	H23	1.091026
C9	H27	1.089945
C9	H25	1.090988
C9	H26	1.092134
C10	H30	1.089639
C10	H29	1.092452
C10	H28	1.090202
C11	C15	1.389286
C11	C12	1.397325
C12	C16	1.394881
C12	C17	1.487834
C13	H32	1.093039
C13	H31	1.090060
C13	C22	1.513464
C14	C21	1.515362
C14	H33	1.093353
C14	C20	1.517328
C15	H34	1.081056
C15	C18	1.383894
C16	C19	1.382282
C16	H35	1.081014
C18	C19	1.387082
C18	H36	1.081831
C19	H37	1.081336
C20	H40	1.090455
C20	H39	1.088373
C20	H38	1.090851
C21	H41	1.090074
C21	H42	1.089847
C21	H43	1.090673
C22	H46	1.089739
C22	H45	1.090454
C22	H44	1.089898

Total SCF energy

	Value	Units
Total Energy	-1681.49056993	Eh
Nuclear Repulsion	2341.34214160	Eh
Electronic Energy	-4022.83271152	Eh
One Electron Energy	-6963.50198961	Eh
Two Electron Energy	2940.66927809	Eh
Potential Energy	-3357.38286193	Eh
Kinetic Energy	1675.89229200	Eh
Virial Ratio	2.00334048
Dispersion correction	-0.025274279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10998	-0.86445	-0.97443
y	-20.93978	19.65354	-1.28624
z	4.90290	-4.56799	0.33490
μ [Debye]			4.18902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.49056993	Eh
Final Single Point Energy	-1681.51584421
Nuclear Repulsion	2341.3421416	Eh
Dispersion correction	-0.025274279	Eh

Report data

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