piperophos_CONF1749_water

Title:	piperophos_CONF1749_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366712
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_CONF1749_water
S	-0.277151	-1.836828	-0.634426
S	2.085315	-0.797473	-2.621157
P	1.285383	-0.492932	-0.896689
O	-0.260998	0.335043	2.323767
O	0.595677	0.920399	-0.626395
O	2.245233	-0.623628	0.375106
N	-2.210907	0.316206	1.178623
C	-3.209462	-0.341718	0.328752
C	-3.483637	0.519960	-0.904595
C	-3.857029	1.951853	-0.547412
C	-2.783180	2.558810	0.343484
C	-2.534349	1.687153	1.563489
C	-4.471008	-0.677412	1.114417
C	-1.058817	-0.237847	1.580523
C	-0.719344	-1.648464	1.131249
C	1.286935	2.081532	-0.108202
C	3.149863	-1.734298	0.523845
C	2.326224	2.636072	-1.055540
C	3.941699	-1.530471	1.793948
C	1.775275	3.041727	-2.412594
C	3.091758	-1.517344	3.055413
H	-2.798034	-1.281762	-0.027847
H	-2.586092	0.526531	-1.530570
H	-4.273435	0.044627	-1.489959
H	-3.979519	2.542783	-1.456946
H	-4.820873	1.976232	-0.030524
H	-3.071854	3.555627	0.682476
H	-1.851948	2.670157	-0.220070
H	-3.425038	1.676156	2.198420
H	-1.726611	2.089765	2.166129
H	-4.986626	0.203855	1.494985
H	-4.238684	-1.324280	1.961197
H	-5.168628	-1.212604	0.469842
H	-1.550982	-2.339338	1.279297
H	0.106807	-2.008327	1.740487
H	1.729236	1.841688	0.858843
H	0.493550	2.809555	0.060265
H	2.575320	-2.664526	0.565945
H	3.809577	-1.779753	-0.345044
H	3.147257	1.923992	-1.173441
H	2.755426	3.507480	-0.554221
H	4.521220	-0.607387	1.711595
H	4.668061	-2.344974	1.843552
H	1.397632	2.183986	-2.968808
H	0.962611	3.763057	-2.310791
H	2.552685	3.505270	-3.020076
H	3.718909	-1.405810	3.939804
H	2.532343	-2.448200	3.164180
H	2.375571	-0.695786	3.060052

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	C15	1.829925
S1	P3	2.077583
S2	P3	1.925208
P3	O5	1.595700
P3	O6	1.598704
O4	C14	1.231718
O5	C16	1.447270
O6	C17	1.440162
N7	C14	1.340078
N7	C8	1.467057
N7	C12	1.460217
C8	H22	1.086333
C8	C13	1.523633
C8	C9	1.529315
C9	H23	1.094292
C9	C10	1.522274
C9	H24	1.091958
C10	H26	1.093967
C10	H25	1.091538
C10	C11	1.521593
C11	C12	1.519906
C11	H27	1.091738
C11	H28	1.094159
C12	H30	1.085224
C12	H29	1.093885
C13	H33	1.090221
C13	H31	1.089645
C13	H32	1.090619
C14	C15	1.518858
C15	H35	1.087749
C15	H34	1.091259
C16	C18	1.511650
C16	H36	1.090106
C16	H37	1.089889
C17	C19	1.510533
C17	H39	1.091905
C17	H38	1.094165
C18	H41	1.093109
C18	C20	1.519769
C18	H40	1.093185
C19	C21	1.521140
C19	H43	1.092464
C19	H42	1.093028
C20	H46	1.090079
C20	H45	1.091377
C20	H44	1.089820
C21	H47	1.089911
C21	H49	1.089910
C21	H48	1.091452

Solvation input


CPCM Dielectric	-0.03603757Eh
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	-1968.77611823	Eh
Nuclear Repulsion	2510.00254312	Eh
Electronic Energy	-4478.77866135	Eh
One Electron Energy	-7700.36000943	Eh
Two Electron Energy	3221.58134808	Eh
Potential Energy	-3931.55007227	Eh
Kinetic Energy	1962.77395404	Eh
Virial Ratio	2.00305800
Dispersion correction	-0.030199114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.46561	7.81158	-1.65404
y	13.52352	-13.48837	0.03515
z	11.77900	-10.53964	1.23936
μ [Debye]			5.25427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77611823	Eh
Final Single Point Energy	-1968.80631735
CPCM Dielectric	-0.03603757	Eh
Nuclear Repulsion	2510.00254312	Eh
Dispersion correction	-0.030199114	Eh

Report data

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