piperophos_CONF1247_water

Title:	piperophos_CONF1247_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366773
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_CONF1247_water
S	-0.054281	1.382176	-1.471010
S	2.379873	-0.391318	-2.700768
P	1.425990	-0.024886	-1.069415
O	-0.423062	0.553060	2.087534
O	2.291622	0.485846	0.176005
O	0.615384	-1.230059	-0.406905
N	-2.154894	-0.036058	0.761982
C	-3.059944	0.180061	-0.370945
C	-4.494284	0.295057	0.153473
C	-4.898702	-0.891148	1.019962
C	-3.887694	-1.099911	2.139580
C	-2.476140	-1.197625	1.584090
C	-2.910902	-0.903866	-1.433012
C	-1.102748	0.730814	1.076055
C	-0.712391	1.875888	0.160655
C	3.415606	1.381129	0.035980
C	1.099130	-2.591711	-0.407511
C	3.045475	2.803604	0.386221
C	2.127744	-2.853026	0.668812
C	2.631042	2.990433	1.836881
C	1.633462	-2.565607	2.077434
H	-2.811258	1.130252	-0.837529
H	-4.580915	1.216627	0.735979
H	-5.168661	0.398730	-0.699147
H	-5.895262	-0.724887	1.433202
H	-4.964685	-1.798067	0.412068
H	-4.109375	-2.011607	2.697549
H	-3.938599	-0.270378	2.850651
H	-2.375312	-2.098887	0.972423
H	-1.747861	-1.281638	2.384972
H	-1.883528	-0.966192	-1.788497
H	-3.542647	-0.659702	-2.287135
H	-3.206599	-1.891181	-1.080089
H	0.029800	2.483302	0.672122
H	-1.551953	2.532337	-0.073774
H	3.813165	1.316353	-0.978937
H	4.177775	0.999744	0.716158
H	0.207544	-3.196613	-0.245093
H	1.494301	-2.831393	-1.396549
H	2.265095	3.159515	-0.291534
H	3.927522	3.413895	0.176762
H	3.043796	-2.294981	0.459105
H	2.393666	-3.909570	0.580748
H	3.445495	2.724458	2.512658
H	2.365076	4.028812	2.034137
H	1.770847	2.376702	2.103373
H	1.428494	-1.507589	2.234120
H	2.377825	-2.863582	2.815668
H	0.716663	-3.117172	2.294164

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	1.827345
S1	P3	2.081419
S2	P3	1.924962
P3	O5	1.600386
P3	O6	1.596385
O4	C14	1.231527
O5	C16	1.443772
O6	C17	1.445028
N7	C14	1.339308
N7	C8	1.466065
N7	C12	1.458869
C8	C9	1.531525
C8	H22	1.087386
C8	C13	1.524827
C9	H23	1.093668
C9	H24	1.092013
C9	C10	1.523627
C10	C11	1.522913
C10	H25	1.091578
C10	H26	1.093797
C11	H28	1.093773
C11	C12	1.520066
C11	H27	1.091632
C12	H30	1.085753
C12	H29	1.093881
C13	H31	1.088922
C13	H32	1.090066
C13	H33	1.089395
C14	C15	1.517080
C15	H34	1.086921
C15	H35	1.091213
C16	C18	1.510993
C16	H36	1.091927
C16	H37	1.090412
C17	H39	1.091698
C17	H38	1.089592
C17	C19	1.511557
C18	C20	1.520222
C18	H40	1.093169
C18	H41	1.092856
C19	H43	1.093048
C19	C21	1.520244
C19	H42	1.092951
C20	H44	1.091215
C20	H45	1.089899
C20	H46	1.089779
C21	H48	1.089888
C21	H47	1.089020
C21	H49	1.091658

Solvation input


CPCM Dielectric	-0.03722649Eh
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	-1968.77418840	Eh
Nuclear Repulsion	2517.26268090	Eh
Electronic Energy	-4486.03686930	Eh
One Electron Energy	-7715.06683919	Eh
Two Electron Energy	3229.02996990	Eh
Potential Energy	-3931.56639826	Eh
Kinetic Energy	1962.79220986	Eh
Virial Ratio	2.00304769
Dispersion correction	-0.030747458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.92306	11.13922	-1.78384
y	-5.27274	5.28866	0.01591
z	18.42836	-18.09966	0.32870
μ [Debye]			4.61067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.7741884	Eh
Final Single Point Energy	-1968.80493586
CPCM Dielectric	-0.03722649	Eh
Nuclear Repulsion	2517.2626809	Eh
Dispersion correction	-0.030747458	Eh

Report data

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