piperophos_CONF1843_water

Title:	piperophos_CONF1843_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366701
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_CONF1843_water
S	0.068026	-1.431366	0.194631
S	2.220868	-0.992926	-2.415504
P	1.771704	-0.511439	-0.610294
O	-1.229296	1.078976	-2.000159
O	1.585658	1.063948	-0.449191
O	2.812514	-0.868288	0.549783
N	-2.525531	0.709446	-0.181447
C	-3.032391	-0.142738	0.900982
C	-4.562161	-0.143319	0.873326
C	-5.145500	1.262702	0.908662
C	-4.546148	2.109430	-0.205501
C	-3.025950	2.081880	-0.162782
C	-2.473914	0.273836	2.257149
C	-1.653225	0.322551	-1.126080
C	-1.150215	-1.108712	-1.122404
C	1.313106	1.706570	0.814121
C	3.762836	-1.948937	0.469050
C	0.709116	3.065836	0.544051
C	3.140233	-3.294619	0.768731
C	0.270148	3.723350	1.843374
C	4.210301	-4.374129	0.823775
H	-2.710647	-1.164929	0.718220
H	-4.895187	-0.652316	-0.035438
H	-4.924592	-0.736162	1.715370
H	-6.231496	1.216511	0.808925
H	-4.944563	1.732124	1.875611
H	-4.877193	3.146501	-0.125269
H	-4.886087	1.741648	-1.177640
H	-2.666469	2.580597	0.741945
H	-2.611860	2.624813	-1.006141
H	-2.781654	1.275005	2.557171
H	-1.384562	0.240977	2.259657
H	-2.827032	-0.419262	3.020905
H	-0.683716	-1.312983	-2.085471
H	-1.940238	-1.846052	-0.986203
H	2.247405	1.798838	1.371358
H	0.626914	1.094115	1.405473
H	4.234060	-1.945038	-0.516496
H	4.525519	-1.703286	1.207555
H	-0.148544	2.960446	-0.123137
H	1.438111	3.697181	0.031034
H	2.403562	-3.545372	0.001632
H	2.608761	-3.247156	1.722065
H	1.101855	3.831612	2.541113
H	-0.134226	4.717660	1.657550
H	-0.506108	3.138557	2.340300
H	4.946828	-4.164334	1.600797
H	4.742599	-4.459070	-0.124668
H	3.769626	-5.346307	1.040962

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	2.096828
S1	C15	1.822854
S2	P3	1.921552
P3	O6	1.598876
P3	O5	1.594494
O4	C14	1.231222
O5	C16	1.443331
O6	C17	1.441330
N7	C12	1.460939
N7	C14	1.342735
N7	C8	1.467916
C8	C9	1.530020
C8	C13	1.524670
C8	H22	1.087104
C9	H24	1.091722
C9	H23	1.093543
C9	C10	1.522639
C10	H26	1.093491
C10	H25	1.091544
C10	C11	1.522344
C11	H27	1.091579
C11	C12	1.521048
C11	H28	1.093561
C12	H30	1.085127
C12	H29	1.093836
C13	H33	1.090138
C13	H32	1.089850
C13	H31	1.089521
C14	C15	1.517085
C15	H34	1.089425
C15	H35	1.089200
C16	H37	1.093461
C16	H36	1.091761
C16	C18	1.511736
C17	C19	1.512714
C17	H38	1.092414
C17	H39	1.089688
C18	H41	1.092345
C18	H40	1.091709
C18	C20	1.520940
C19	C21	1.520992
C19	H43	1.092502
C19	H42	1.092704
C20	H46	1.091555
C20	H45	1.089358
C20	H44	1.091007
C21	H47	1.090985
C21	H49	1.089263
C21	H48	1.090917

Solvation input


CPCM Dielectric	-0.04432679Eh
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	-1968.77653542	Eh
Nuclear Repulsion	2447.32033946	Eh
Electronic Energy	-4416.09687488	Eh
One Electron Energy	-7574.51255176	Eh
Two Electron Energy	3158.41567688	Eh
Potential Energy	-3931.55531519	Eh
Kinetic Energy	1962.77877977	Eh
Virial Ratio	2.00305575
Dispersion correction	-0.028283060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.71251	13.88967	-1.82284
y	6.59134	-7.25935	-0.66801
z	22.29791	-18.61595	3.68196
μ [Debye]			10.58005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77653542	Eh
Final Single Point Energy	-1968.80481848
CPCM Dielectric	-0.04432679	Eh
Nuclear Repulsion	2447.32033946	Eh
Dispersion correction	-0.028283060	Eh

Report data

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