piperophos_CONF1620_water

Title:	piperophos_CONF1620_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366739
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_CONF1620_water
S	-0.039170	1.765243	-0.556859
S	2.044893	-0.013327	-2.599125
P	1.402902	0.272729	-0.811282
O	-1.668988	-1.084477	-2.145904
O	2.534087	0.833406	0.166561
O	0.747039	-0.983608	-0.065959
N	-2.705855	-0.256328	-0.314722
C	-3.085611	0.849027	0.572062
C	-2.658719	0.528700	2.005248
C	-3.168739	-0.825209	2.480187
C	-2.753111	-1.911603	1.499346
C	-3.203158	-1.568479	0.088226
C	-4.569359	1.172622	0.445351
C	-1.924386	-0.140622	-1.397735
C	-1.318281	1.211390	-1.731940
C	2.411288	0.833063	1.609646
C	0.886515	-2.362289	-0.474588
C	3.194883	2.001357	2.156497
C	1.999580	-3.072841	0.260921
C	2.657842	3.353950	1.716355
C	3.406910	-2.628152	-0.105531
H	-2.543899	1.740577	0.268903
H	-1.565077	0.539696	2.049892
H	-3.009876	1.328861	2.660210
H	-2.779922	-1.039405	3.477197
H	-4.258856	-0.810056	2.570142
H	-3.183561	-2.875412	1.778076
H	-1.665344	-2.031551	1.513386
H	-4.295179	-1.569179	0.034300
H	-2.855218	-2.314592	-0.619179
H	-4.806959	2.035384	1.068263
H	-5.217102	0.354074	0.758636
H	-4.821806	1.428040	-0.584289
H	-2.058235	2.012855	-1.750303
H	-0.877081	1.152643	-2.725598
H	2.804000	-0.114779	1.980695
H	1.362054	0.905777	1.909748
H	-0.073516	-2.822427	-0.243994
H	1.035886	-2.411719	-1.555165
H	4.247464	1.898430	1.881206
H	3.154621	1.920340	3.245286
H	1.884094	-4.133144	0.020332
H	1.839001	-2.988095	1.338685
H	1.610120	3.474190	1.998317
H	3.218402	4.163151	2.184343
H	2.731335	3.491787	0.637095
H	3.575921	-2.691261	-1.181082
H	4.144472	-3.265274	0.382169
H	3.618545	-1.605628	0.204861

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	2.090909
S1	C15	1.823100
S2	P3	1.921032
P3	O5	1.596908
P3	O6	1.601264
O4	C14	1.231197
O5	C16	1.448300
O6	C17	1.444712
N7	C14	1.340522
N7	C12	1.459938
N7	C8	1.467109
C8	C13	1.523902
C8	C9	1.529336
C8	H22	1.086379
C9	H24	1.092037
C9	H23	1.094608
C9	C10	1.522747
C10	C11	1.521528
C10	H25	1.091370
C10	H26	1.093927
C11	H28	1.094450
C11	H27	1.091744
C11	C12	1.520374
C12	H29	1.093352
C12	H30	1.085435
C13	H32	1.089835
C13	H31	1.090335
C13	H33	1.090471
C14	C15	1.518879
C15	H34	1.090970
C15	H35	1.088791
C16	H37	1.093728
C16	C18	1.509297
C16	H36	1.091011
C17	H38	1.089293
C17	H39	1.091971
C17	C19	1.511546
C18	H40	1.092843
C18	H41	1.092541
C18	C20	1.520410
C19	H42	1.093372
C19	H43	1.092951
C19	C21	1.520728
C20	H46	1.090506
C20	H44	1.091642
C20	H45	1.089975
C21	H47	1.090577
C21	H49	1.089352
C21	H48	1.089850

Solvation input


CPCM Dielectric	-0.04058352Eh
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	-1968.77453431	Eh
Nuclear Repulsion	2511.28359068	Eh
Electronic Energy	-4480.05812499	Eh
One Electron Energy	-7702.49978139	Eh
Two Electron Energy	3222.44165640	Eh
Potential Energy	-3931.55145492	Eh
Kinetic Energy	1962.77692060	Eh
Virial Ratio	2.00305568
Dispersion correction	-0.030069545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.77089	6.94169	-1.82920
y	-4.72960	5.07289	0.34328
z	24.82480	-21.11581	3.70899
μ [Debye]			10.54783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77453431	Eh
Final Single Point Energy	-1968.80460386
CPCM Dielectric	-0.04058352	Eh
Nuclear Repulsion	2511.28359068	Eh
Dispersion correction	-0.030069545	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License