piperophos_CONF1566_water

Title:	piperophos_CONF1566_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366746
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_CONF1566_water
S	-0.407707	1.785138	0.209071
S	2.073184	1.054628	-2.017706
P	1.326803	0.736765	-0.270446
O	-1.405935	-0.713089	-2.232530
O	2.229453	1.135202	0.988993
O	0.918343	-0.764447	0.082544
N	-2.704578	-0.532572	-0.387983
C	-3.408781	0.271903	0.617435
C	-3.211285	-0.337836	2.005324
C	-3.587660	-1.811480	2.055298
C	-2.829654	-2.573715	0.979275
C	-3.041419	-1.953696	-0.392970
C	-4.876557	0.450232	0.247311
C	-1.873746	-0.036411	-1.317006
C	-1.462749	1.423811	-1.233899
C	2.983224	2.365562	1.026761
C	1.759146	-1.895007	-0.239236
C	4.456831	2.098989	0.821965
C	0.881151	-3.097134	-0.498089
C	5.258587	3.384844	0.952464
C	1.722708	-4.337780	-0.753877
H	-2.965178	1.263348	0.643004
H	-2.161657	-0.222161	2.290542
H	-3.798179	0.239701	2.722498
H	-3.361115	-2.219554	3.042029
H	-4.664495	-1.934823	1.908756
H	-3.148995	-3.616925	0.939547
H	-1.760739	-2.576183	1.212026
H	-4.082960	-2.078385	-0.703735
H	-2.430747	-2.460437	-1.134132
H	-5.428978	-0.488956	0.233055
H	-4.973558	0.914286	-0.734810
H	-5.358798	1.104948	0.973692
H	-2.311158	2.105492	-1.157766
H	-0.919861	1.683197	-2.141289
H	2.795609	2.800156	2.009124
H	2.610754	3.069441	0.277540
H	2.369357	-1.668812	-1.117067
H	2.428411	-2.068850	0.605516
H	4.612499	1.658362	-0.165152
H	4.799901	1.369668	1.559446
H	0.237767	-2.898393	-1.357814
H	0.228560	-3.266764	0.361640
H	4.946223	4.127012	0.216266
H	5.140790	3.829696	1.941798
H	6.320933	3.197278	0.800627
H	2.377288	-4.209098	-1.616931
H	1.087082	-5.200911	-0.948944
H	2.348994	-4.578406	0.106294

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	2.082678
S1	C15	1.823687
S2	P3	1.926406
P3	O6	1.595330
P3	O5	1.599911
O4	C14	1.230823
O5	C16	1.443393
O6	C17	1.445219
N7	C12	1.460507
N7	C14	1.341470
N7	C8	1.467633
C8	C9	1.528732
C8	C13	1.524191
C8	H22	1.086462
C9	H23	1.093823
C9	H24	1.091940
C9	C10	1.521769
C10	H25	1.091552
C10	H26	1.093737
C10	C11	1.520987
C11	H27	1.091716
C11	H28	1.093965
C11	C12	1.520633
C12	H29	1.094043
C12	H30	1.085830
C13	H33	1.090339
C13	H32	1.090558
C13	H31	1.089700
C14	C15	1.519235
C15	H35	1.088745
C15	H34	1.091001
C16	H36	1.090462
C16	H37	1.093395
C16	C18	1.511463
C17	H39	1.091670
C17	H38	1.092753
C17	C19	1.510956
C18	C20	1.520942
C18	H40	1.092147
C18	H41	1.092467
C19	C21	1.520805
C19	H42	1.092048
C19	H43	1.092604
C20	H45	1.091124
C20	H44	1.091042
C20	H46	1.089410
C21	H47	1.090824
C21	H48	1.089526
C21	H49	1.090885

Solvation input


CPCM Dielectric	-0.03833580Eh
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	-1968.77571726	Eh
Nuclear Repulsion	2443.73922236	Eh
Electronic Energy	-4412.51493962	Eh
One Electron Energy	-7568.12128152	Eh
Two Electron Energy	3155.60634190	Eh
Potential Energy	-3931.55852354	Eh
Kinetic Energy	1962.78280627	Eh
Virial Ratio	2.00305327
Dispersion correction	-0.027116350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.43617	4.14664	-1.28953
y	-13.27778	13.49025	0.21248
z	12.40031	-9.81717	2.58314
μ [Debye]			7.35834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77571726	Eh
Final Single Point Energy	-1968.80283361
CPCM Dielectric	-0.0383358	Eh
Nuclear Repulsion	2443.73922236	Eh
Dispersion correction	-0.027116350	Eh

Report data

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