piperophos_CONF1020_water

Title:	piperophos_CONF1020_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366790
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H28NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
piperophos_CONF1020_water
S	-0.393829	1.684214	0.642102
S	1.663741	1.739174	-2.082246
P	1.172538	0.847787	-0.447515
O	-1.819814	0.052528	-2.237294
O	2.275932	0.770042	0.705734
O	0.717434	-0.679957	-0.573067
N	-2.884453	-0.338573	-0.281691
C	-3.369816	0.082458	1.037375
C	-2.882757	-0.897718	2.105054
C	-3.216787	-2.344720	1.769764
C	-2.693141	-2.692628	0.383798
C	-3.217776	-1.710976	-0.651982
C	-4.883374	0.259188	1.036676
C	-2.152411	0.420047	-1.110499
C	-1.687281	1.787574	-0.642250
C	3.350615	1.715083	0.882492
C	1.209667	-1.544752	-1.620848
C	4.625676	0.960821	1.177173
C	2.647601	-1.961830	-1.409476
C	4.579988	0.137663	2.454881
C	2.898687	-2.690096	-0.099383
H	-2.940197	1.052430	1.271735
H	-1.798874	-0.790258	2.205315
H	-3.318489	-0.609874	3.064074
H	-2.785501	-3.008798	2.521009
H	-4.298884	-2.501956	1.802300
H	-2.993015	-3.701452	0.093609
H	-1.598755	-2.670931	0.379630
H	-4.303214	-1.806349	-0.741402
H	-2.801967	-1.926440	-1.631058
H	-5.188030	0.983141	0.280227
H	-5.204502	0.638576	2.006857
H	-5.423138	-0.669313	0.851940
H	-2.484861	2.395153	-0.214257
H	-1.288639	2.329611	-1.498428
H	3.079155	2.374306	1.709274
H	3.461451	2.323524	-0.017070
H	0.544844	-2.407841	-1.595451
H	1.085443	-1.048636	-2.585038
H	5.420121	1.707831	1.247865
H	4.873536	0.326229	0.321719
H	3.306765	-1.093734	-1.499505
H	2.900217	-2.615336	-2.248441
H	4.348526	0.761928	3.319612
H	3.831676	-0.654033	2.406291
H	5.542533	-0.338669	2.641186
H	2.242705	-3.556392	0.002781
H	2.737871	-2.048250	0.766763
H	3.926822	-3.048375	-0.047925

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	P3	2.083358
S1	C15	1.825722
S2	P3	1.925668
P3	O5	1.597969
P3	O6	1.599026
O4	C14	1.230999
O5	C16	1.441974
O6	C17	1.444994
N7	C14	1.341012
N7	C8	1.467235
N7	C12	1.460038
C8	C13	1.523841
C8	H22	1.086436
C8	C9	1.529023
C9	H24	1.091987
C9	H23	1.093802
C9	C10	1.522436
C10	H26	1.093945
C10	H25	1.091502
C10	C11	1.521889
C11	H28	1.094609
C11	H27	1.091723
C11	C12	1.520435
C12	H30	1.085316
C12	H29	1.093283
C13	H31	1.090476
C13	H32	1.090096
C13	H33	1.089765
C14	C15	1.518464
C15	H34	1.090167
C15	H35	1.088926
C16	H36	1.091711
C16	C18	1.510473
C16	H37	1.091649
C17	C19	1.512047
C17	H39	1.091433
C17	H38	1.089751
C18	C20	1.520597
C18	H40	1.092778
C18	H41	1.093592
C19	H42	1.093706
C19	H43	1.093045
C19	C21	1.519789
C20	H46	1.089998
C20	H44	1.091348
C20	H45	1.090465
C21	H49	1.089988
C21	H48	1.089971
C21	H47	1.091430

Solvation input


CPCM Dielectric	-0.03719415Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.77545823	Eh
Nuclear Repulsion	2478.36952005	Eh
Electronic Energy	-4447.14497827	Eh
One Electron Energy	-7637.43094049	Eh
Two Electron Energy	3190.28596222	Eh
Potential Energy	-3931.56572101	Eh
Kinetic Energy	1962.79026279	Eh
Virial Ratio	2.00304933
Dispersion correction	-0.028680318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.17288	-0.51074	-0.68362
y	-20.10515	19.40157	-0.70358
z	15.66345	-13.17822	2.48523
μ [Debye]			6.79127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77545823	Eh
Final Single Point Energy	-1968.80413854
CPCM Dielectric	-0.03719415	Eh
Nuclear Repulsion	2478.36952005	Eh
Dispersion correction	-0.028680318	Eh

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