piperophos_CONF1747_water

Title:	piperophos_CONF1747_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366713
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_CONF1747_water
S	0.067438	1.311008	0.465829
S	2.104706	1.555935	-2.252373
P	1.694837	0.590276	-0.643550
O	-1.480453	-0.476421	-2.184638
O	2.797876	0.539859	0.512825
O	1.427071	-0.952232	-0.941897
N	-2.708254	-0.407774	-0.282457
C	-3.198426	0.295701	0.908870
C	-3.106572	-0.621614	2.128230
C	-3.792315	-1.961681	1.908352
C	-3.237605	-2.624227	0.655992
C	-3.338605	-1.698777	-0.546079
C	-4.598004	0.855554	0.684890
C	-1.823900	0.102624	-1.153898
C	-1.196861	1.447959	-0.842697
C	3.748835	1.595955	0.759263
C	1.185945	-1.938275	0.083987
C	3.133940	2.796459	1.446249
C	0.666229	-3.194129	-0.578355
C	4.211580	3.801275	1.827271
C	0.465793	-4.299375	0.446824
H	-2.544386	1.140633	1.107910
H	-2.049999	-0.790627	2.357432
H	-3.534811	-0.097993	2.985486
H	-3.641816	-2.603106	2.778636
H	-4.872790	-1.824416	1.806561
H	-3.777641	-3.545279	0.428415
H	-2.190875	-2.900568	0.814761
H	-4.389852	-1.536669	-0.802740
H	-2.870474	-2.152382	-1.414466
H	-4.610795	1.529595	-0.172700
H	-4.909474	1.425346	1.560776
H	-5.344779	0.079986	0.514945
H	-1.910102	2.199662	-0.505660
H	-0.725305	1.835000	-1.745603
H	4.221344	1.883783	-0.182890
H	4.509574	1.138841	1.391470
H	2.121253	-2.138181	0.611148
H	0.459334	-1.554919	0.806795
H	2.595165	2.471587	2.339570
H	2.405239	3.273479	0.786596
H	1.375493	-3.523966	-1.341109
H	-0.276851	-2.977513	-1.085774
H	4.758811	4.152650	0.951198
H	3.773056	4.672571	2.312691
H	4.934910	3.367324	2.519151
H	0.072162	-5.198501	-0.026320
H	-0.236887	-4.002364	1.226763
H	1.405452	-4.566760	0.932778

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	2.097285
S1	C15	1.824677
S2	P3	1.920625
P3	O6	1.593750
P3	O5	1.598887
O4	C14	1.231127
O5	C16	1.442357
O6	C17	1.443212
N7	C14	1.342385
N7	C8	1.467789
N7	C12	1.460660
C8	H22	1.086874
C8	C13	1.523949
C8	C9	1.528641
C9	H23	1.094279
C9	C10	1.521305
C9	H24	1.091996
C10	H25	1.091545
C10	H26	1.093906
C10	C11	1.521537
C11	H28	1.094173
C11	C12	1.520406
C11	H27	1.091681
C12	H29	1.094200
C12	H30	1.085818
C13	H33	1.089982
C13	H32	1.090345
C13	H31	1.090851
C14	C15	1.516559
C15	H35	1.089681
C15	H34	1.089662
C16	H37	1.089662
C16	H36	1.092594
C16	C18	1.513689
C17	C19	1.511943
C17	H39	1.094247
C17	H38	1.092091
C18	H40	1.092631
C18	C20	1.521887
C18	H41	1.092564
C19	H43	1.092610
C19	C21	1.520768
C19	H42	1.092539
C20	H44	1.091068
C20	H45	1.089538
C20	H46	1.090971
C21	H49	1.091149
C21	H48	1.090999
C21	H47	1.089605

Solvation input


CPCM Dielectric	-0.04398108Eh
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	-1968.77697807	Eh
Nuclear Repulsion	2449.33059100	Eh
Electronic Energy	-4418.10756906	Eh
One Electron Energy	-7578.58518959	Eh
Two Electron Energy	3160.47762053	Eh
Potential Energy	-3931.54610214	Eh
Kinetic Energy	1962.76912408	Eh
Virial Ratio	2.00306091
Dispersion correction	-0.027877685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.57549	12.96058	-1.61491
y	-11.28101	11.13816	-0.14285
z	20.89466	-17.08343	3.81123
μ [Debye]			10.52740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77697807	Eh
Final Single Point Energy	-1968.80485575
CPCM Dielectric	-0.04398108	Eh
Nuclear Repulsion	2449.330591	Eh
Dispersion correction	-0.027877685	Eh

Report data

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