piperophos_CONF1806_water

Title:	piperophos_CONF1806_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366704
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_CONF1806_water
S	-0.440154	1.714482	0.484109
S	2.061555	1.133074	-1.777815
P	1.282563	0.684363	-0.074630
O	-1.473988	-0.434539	-2.265151
O	2.169261	0.973219	1.226981
O	0.857865	-0.840235	0.141907
N	-2.761782	-0.478243	-0.408810
C	-3.434159	0.180901	0.716018
C	-3.132902	-0.570592	2.012294
C	-3.445683	-2.057266	1.912490
C	-2.728802	-2.660973	0.713953
C	-3.056946	-1.900288	-0.561005
C	-4.926868	0.333738	0.448025
C	-1.926120	0.124729	-1.266505
C	-1.488266	1.553363	-0.997654
C	3.155569	2.023566	1.283761
C	1.840545	-1.905573	0.090327
C	4.543536	1.472934	1.045468
C	1.340050	-3.027368	-0.788696
C	5.589274	2.567496	1.190322
C	1.347653	-2.705124	-2.274298
H	-3.031105	1.184307	0.824591
H	-2.073593	-0.438753	2.251027
H	-3.699339	-0.106713	2.822450
H	-3.143442	-2.562182	2.831920
H	-4.523851	-2.213182	1.813256
H	-3.008935	-3.707280	0.577201
H	-1.646683	-2.638488	0.876212
H	-4.113642	-2.026852	-0.813032
H	-2.485398	-2.292731	-1.396709
H	-5.388718	0.882641	1.269037
H	-5.445266	-0.620461	0.358420
H	-5.098965	0.899638	-0.468059
H	-2.324904	2.234823	-0.838446
H	-0.935125	1.914245	-1.862991
H	3.070509	2.453636	2.281969
H	2.919232	2.809798	0.562495
H	2.798745	-1.529434	-0.279176
H	1.985372	-2.245622	1.115837
H	4.594097	1.036345	0.045537
H	4.742459	0.669068	1.758198
H	0.339540	-3.325446	-0.462034
H	1.989090	-3.885478	-0.597146
H	5.574674	3.003154	2.190401
H	6.590298	2.173921	1.017142
H	5.424755	3.374306	0.474496
H	0.988517	-3.555438	-2.854487
H	2.355575	-2.471673	-2.620209
H	0.712446	-1.853941	-2.512631

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	2.083528
S1	C15	1.822120
S2	P3	1.925879
P3	O5	1.601207
P3	O6	1.597390
O4	C14	1.230649
O5	C16	1.441963
O6	C17	1.450264
N7	C12	1.460307
N7	C8	1.466901
N7	C14	1.340726
C8	H22	1.086768
C8	C13	1.524257
C8	C9	1.528342
C9	H23	1.093851
C9	C10	1.522495
C9	H24	1.091965
C10	C11	1.521470
C10	H25	1.091623
C10	H26	1.093894
C11	H28	1.094447
C11	H27	1.091757
C11	C12	1.520473
C12	H29	1.093683
C12	H30	1.085854
C13	H33	1.090445
C13	H31	1.090257
C13	H32	1.089615
C14	C15	1.518220
C15	H35	1.088581
C15	H34	1.090733
C16	C18	1.512095
C16	H36	1.090236
C16	H37	1.092813
C17	H39	1.090082
C17	H38	1.093691
C17	C19	1.510497
C18	C20	1.520729
C18	H40	1.092258
C18	H41	1.092591
C19	H42	1.093882
C19	C21	1.520169
C19	H43	1.092839
C20	H44	1.090949
C20	H46	1.091062
C20	H45	1.089469
C21	H48	1.090899
C21	H49	1.088487
C21	H47	1.090244

Solvation input


CPCM Dielectric	-0.03876267Eh
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	-1968.77431518	Eh
Nuclear Repulsion	2469.42782881	Eh
Electronic Energy	-4438.20214399	Eh
One Electron Energy	-7619.69606344	Eh
Two Electron Energy	3181.49391945	Eh
Potential Energy	-3931.55973162	Eh
Kinetic Energy	1962.78541644	Eh
Virial Ratio	2.00305122
Dispersion correction	-0.028486584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.77682	2.80782	-0.96899
y	-13.39879	13.24301	-0.15578
z	8.87602	-6.07749	2.79853
μ [Debye]			7.53805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77431518	Eh
Final Single Point Energy	-1968.80280177
CPCM Dielectric	-0.03876267	Eh
Nuclear Repulsion	2469.42782881	Eh
Dispersion correction	-0.028486584	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License