piperophos_CONF1548_water

Title:	piperophos_CONF1548_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366749
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_CONF1548_water
S	0.065465	-1.145537	-0.374092
S	2.779267	-0.507149	-2.053504
P	1.953790	-0.261639	-0.332842
O	-0.746441	1.339641	2.044930
O	1.776062	1.231138	0.206240
O	2.711402	-0.833566	0.952136
N	-2.531246	0.491520	0.940713
C	-3.251518	-0.614543	0.298660
C	-3.690596	-0.203114	-1.107555
C	-4.471233	1.103707	-1.121038
C	-3.668142	2.194643	-0.427796
C	-3.253345	1.761108	0.970345
C	-4.407953	-1.097528	1.166268
C	-1.300847	0.402897	1.470847
C	-0.548536	-0.906241	1.335266
C	1.651615	2.366767	-0.672643
C	3.484058	-2.050147	0.921139
C	0.295836	2.471518	-1.337079
C	2.644153	-3.305318	0.812523
C	0.220737	3.730437	-2.187911
C	3.520735	-4.539459	0.967689
H	-2.573124	-1.456633	0.185238
H	-2.799345	-0.096265	-1.732851
H	-4.281164	-1.015124	-1.536709
H	-4.697162	1.390129	-2.149814
H	-5.433066	0.977339	-0.615895
H	-4.249977	3.114697	-0.345976
H	-2.775708	2.432445	-1.014239
H	-4.139472	1.651705	1.601928
H	-2.627859	2.516672	1.434981
H	-4.876524	-1.964887	0.700778
H	-5.181332	-0.342664	1.306775
H	-4.051501	-1.401771	2.150865
H	-1.151087	-1.782650	1.569944
H	0.288047	-0.904864	2.030802
H	2.448327	2.331023	-1.419361
H	1.831594	3.229717	-0.032199
H	4.205661	-1.994773	0.102521
H	4.039283	-2.042159	1.858713
H	-0.485006	2.493565	-0.574838
H	0.112762	1.595323	-1.963651
H	2.137569	-3.338491	-0.153946
H	1.868007	-3.298188	1.581755
H	0.975014	3.724731	-2.976058
H	-0.754762	3.816875	-2.665493
H	0.374364	4.628028	-1.587043
H	4.009505	-4.563431	1.942702
H	4.299217	-4.573788	0.203959
H	2.927782	-5.448454	0.872792

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	2.085365
S1	C15	1.831984
S2	P3	1.924153
P3	O6	1.597575
P3	O5	1.597053
O4	C14	1.230620
O5	C16	1.441380
O6	C17	1.441536
N7	C12	1.460876
N7	C8	1.467787
N7	C14	1.342676
C8	C13	1.524257
C8	H22	1.087290
C8	C9	1.529544
C9	H24	1.091927
C9	H23	1.093956
C9	C10	1.522287
C10	C11	1.521736
C10	H25	1.091541
C10	H26	1.093737
C11	C12	1.521449
C11	H27	1.091662
C11	H28	1.094031
C12	H30	1.085355
C12	H29	1.093658
C13	H32	1.089806
C13	H33	1.090437
C13	H31	1.090207
C14	C15	1.515980
C15	H34	1.089144
C15	H35	1.087954
C16	H36	1.092527
C16	C18	1.513468
C16	H37	1.089607
C17	H39	1.089671
C17	H38	1.092663
C17	C19	1.514164
C18	H40	1.091426
C18	C20	1.521326
C18	H41	1.092624
C19	H42	1.091691
C19	C21	1.521702
C19	H43	1.092781
C20	H46	1.091015
C20	H44	1.090936
C20	H45	1.089566
C21	H47	1.090927
C21	H49	1.089436
C21	H48	1.091099

Solvation input


CPCM Dielectric	-0.03922700Eh
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	-1968.77469360	Eh
Nuclear Repulsion	2453.86579107	Eh
Electronic Energy	-4422.64048467	Eh
One Electron Energy	-7587.70174735	Eh
Two Electron Energy	3165.06126268	Eh
Potential Energy	-3931.55118706	Eh
Kinetic Energy	1962.77649345	Eh
Virial Ratio	2.00305598
Dispersion correction	-0.028214648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.21554	18.84241	-2.37313
y	0.79343	-1.98209	-1.18866
z	0.12342	0.03841	0.16182
μ [Debye]			6.75891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.7746936	Eh
Final Single Point Energy	-1968.80290825
CPCM Dielectric	-0.039227	Eh
Nuclear Repulsion	2453.86579107	Eh
Dispersion correction	-0.028214648	Eh

Report data

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