piperophos_CONF1639_water

Title:	piperophos_CONF1639_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366736
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_CONF1639_water
S	-0.156227	-0.005090	-1.921649
S	2.929992	-1.118894	-1.942107
P	1.730656	0.097713	-1.052921
O	-0.875492	1.656901	1.244818
O	2.046784	1.659444	-1.148892
O	1.561214	-0.103761	0.527237
N	-2.337899	0.049943	0.621475
C	-3.168256	-0.628082	-0.380929
C	-4.633263	-0.244078	-0.152677
C	-5.090880	-0.493174	1.279687
C	-4.147563	0.179440	2.269035
C	-2.708597	-0.236057	2.003231
C	-2.940288	-2.134460	-0.384490
C	-1.440262	1.012493	0.360847
C	-1.092443	1.322187	-1.082221
C	3.372659	2.194769	-0.926263
C	1.792028	-1.351846	1.206102
C	3.697511	2.386843	0.538273
C	0.668944	-2.345922	1.010596
C	2.702784	3.266392	1.278762
C	0.914394	-3.599527	1.836372
H	-2.891537	-0.265697	-1.367554
H	-4.752067	0.816640	-0.393011
H	-5.255207	-0.797809	-0.859189
H	-6.108966	-0.121795	1.411201
H	-5.125701	-1.567442	1.482839
H	-4.409943	-0.084192	3.295530
H	-4.228962	1.267422	2.187549
H	-2.589160	-1.306833	2.186286
H	-2.022119	0.272941	2.672600
H	-3.237722	-2.618665	0.545222
H	-1.892329	-2.369160	-0.569937
H	-3.527849	-2.582296	-1.186359
H	-0.516952	2.244044	-1.110892
H	-1.972176	1.482973	-1.706148
H	3.371729	3.151793	-1.447160
H	4.108415	1.548755	-1.410974
H	2.746005	-1.770583	0.877653
H	1.888368	-1.081033	2.257489
H	4.688123	2.848290	0.566279
H	3.803969	1.420720	1.036478
H	0.585998	-2.611887	-0.046266
H	-0.279891	-1.890663	1.302864
H	3.031735	3.443291	2.302842
H	2.598296	4.239067	0.794611
H	1.712510	2.814457	1.330444
H	0.953354	-3.372005	2.902760
H	1.855171	-4.080981	1.564941
H	0.117033	-4.326023	1.683503

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	2.079804
S1	C15	1.828334
S2	P3	1.925926
P3	O5	1.596293
P3	O6	1.601937
O4	C14	1.231110
O5	C16	1.447094
O6	C17	1.439392
N7	C14	1.341708
N7	C12	1.458925
N7	C8	1.467660
C8	C9	1.531602
C8	C13	1.523534
C8	H22	1.086888
C9	C10	1.524181
C9	H24	1.092058
C9	H23	1.094074
C10	H25	1.091658
C10	H26	1.093862
C10	C11	1.523505
C11	H28	1.094062
C11	H27	1.091805
C11	C12	1.521155
C12	H29	1.092857
C12	H30	1.085535
C13	H32	1.089813
C13	H33	1.090311
C13	H31	1.089626
C14	C15	1.516355
C15	H34	1.087121
C15	H35	1.090444
C16	C18	1.512378
C16	H37	1.092527
C16	H36	1.089601
C17	H39	1.089971
C17	H38	1.092379
C17	C19	1.512524
C18	H40	1.093174
C18	C20	1.520333
C18	H41	1.092216
C19	H43	1.092231
C19	H42	1.092966
C19	C21	1.521078
C20	H44	1.090065
C20	H45	1.091520
C20	H46	1.089752
C21	H47	1.091085
C21	H49	1.089472
C21	H48	1.091116

Solvation input


CPCM Dielectric	-0.03813228Eh
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	-1968.77449924	Eh
Nuclear Repulsion	2480.76323894	Eh
Electronic Energy	-4449.53773818	Eh
One Electron Energy	-7641.76595447	Eh
Two Electron Energy	3192.22821629	Eh
Potential Energy	-3931.54635046	Eh
Kinetic Energy	1962.77185122	Eh
Virial Ratio	2.00305825
Dispersion correction	-0.029481672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.23061	15.14384	-2.08677
y	-5.38458	4.88292	-0.50167
z	20.90096	-20.24942	0.65153
μ [Debye]			5.70110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77449924	Eh
Final Single Point Energy	-1968.80398091
CPCM Dielectric	-0.03813228	Eh
Nuclear Repulsion	2480.76323894	Eh
Dispersion correction	-0.029481672	Eh

Report data

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