piperophos_CONF1733_water

Title:	piperophos_CONF1733_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366716
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_CONF1733_water
S	0.062730	1.302503	0.351077
S	2.143292	1.439044	-2.337952
P	1.729923	0.556573	-0.681728
O	-1.400035	-0.811193	-2.034509
O	2.816195	0.608680	0.490013
O	1.509904	-1.007435	-0.889939
N	-2.743283	-0.466409	-0.244544
C	-3.303514	0.399144	0.800367
C	-3.267127	-0.317798	2.150315
C	-3.912266	-1.694957	2.103917
C	-3.269029	-2.524318	1.002698
C	-3.331051	-1.800565	-0.332470
C	-4.695471	0.886438	0.418325
C	-1.806951	-0.085144	-1.126836
C	-1.187601	1.290403	-0.979244
C	3.740325	1.699121	0.678717
C	1.228512	-1.934114	0.180990
C	3.093049	2.914344	1.305107
C	0.886167	-3.272120	-0.432502
C	4.142374	3.964084	1.637446
C	0.609959	-4.307049	0.646996
H	-2.671527	1.277548	0.900850
H	-2.223344	-0.419151	2.462470
H	-3.755325	0.319377	2.890492
H	-3.803509	-2.189558	3.070829
H	-4.986932	-1.607475	1.919521
H	-3.768353	-3.489255	0.895856
H	-2.223964	-2.733173	1.253625
H	-4.371546	-1.712234	-0.658932
H	-2.809264	-2.368636	-1.096325
H	-5.068175	1.570579	1.181064
H	-5.416448	0.074526	0.323459
H	-4.668564	1.426221	-0.529100
H	-1.899569	2.079328	-0.743673
H	-0.705478	1.563893	-1.917547
H	4.203069	1.950723	-0.278316
H	4.513908	1.294879	1.331046
H	2.107579	-2.018279	0.823538
H	0.398174	-1.560294	0.786277
H	2.561121	2.619369	2.212736
H	2.353170	3.338096	0.621921
H	1.715019	-3.606554	-1.060573
H	0.011930	-3.165993	-1.078613
H	4.685277	4.283050	0.746479
H	3.680292	4.848146	2.075108
H	4.872639	3.584411	2.353462
H	1.471545	-4.441678	1.302681
H	0.380532	-5.275071	0.202647
H	-0.240167	-4.020430	1.268570

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	2.098245
S1	C15	1.825713
S2	P3	1.921642
P3	O6	1.593073
P3	O5	1.598649
O4	C14	1.231502
O5	C16	1.441765
O6	C17	1.443885
N7	C12	1.460539
N7	C14	1.341834
N7	C8	1.467951
C8	C9	1.528950
C8	H22	1.086783
C8	C13	1.523468
C9	H24	1.091875
C9	H23	1.094165
C9	C10	1.521487
C10	C11	1.521275
C10	H25	1.091502
C10	H26	1.093875
C11	H28	1.094872
C11	C12	1.519980
C11	H27	1.091716
C12	H30	1.085560
C12	H29	1.094079
C13	H32	1.089958
C13	H31	1.090288
C13	H33	1.090735
C14	C15	1.515753
C15	H35	1.089794
C15	H34	1.088483
C16	H37	1.089668
C16	H36	1.092405
C16	C18	1.512646
C17	C19	1.511235
C17	H39	1.093423
C17	H38	1.092113
C18	H40	1.092588
C18	C20	1.521015
C18	H41	1.092579
C19	H43	1.092251
C19	H42	1.092390
C19	C21	1.520751
C20	H44	1.091011
C20	H45	1.089327
C20	H46	1.090925
C21	H49	1.091430
C21	H48	1.089564
C21	H47	1.091045

Solvation input


CPCM Dielectric	-0.04325897Eh
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	-1968.77649573	Eh
Nuclear Repulsion	2438.96037845	Eh
Electronic Energy	-4407.73687418	Eh
One Electron Energy	-7557.92376602	Eh
Two Electron Energy	3150.18689184	Eh
Potential Energy	-3931.55135670	Eh
Kinetic Energy	1962.77486097	Eh
Virial Ratio	2.00305773
Dispersion correction	-0.027369631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.11727	13.35019	-1.76708
y	-9.41523	9.63830	0.22307
z	21.22217	-17.55370	3.66847
μ [Debye]			10.36543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77649573	Eh
Final Single Point Energy	-1968.80386536
CPCM Dielectric	-0.04325897	Eh
Nuclear Repulsion	2438.96037845	Eh
Dispersion correction	-0.027369631	Eh

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