piperophos_CONF822_water

Title:	piperophos_CONF822_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366687
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_CONF822_water
S	0.005706	-1.690318	-0.012206
S	2.182779	-0.107554	-2.115792
P	1.510254	-0.277324	-0.319710
O	-1.427942	1.028458	-2.009642
O	0.875183	1.025067	0.352517
O	2.542900	-0.766070	0.800073
N	-2.615225	0.462459	-0.172394
C	-3.037809	-0.487944	0.860881
C	-4.566298	-0.556561	0.896765
C	-5.211790	0.814697	1.048868
C	-4.697321	1.761269	-0.026351
C	-3.177365	1.803999	-0.037313
C	-2.432894	-0.139087	2.216384
C	-1.759487	0.192282	-1.168974
C	-1.184597	-1.208939	-1.304859
C	1.005758	2.377457	-0.137904
C	3.769992	-1.460738	0.496997
C	2.040338	3.162728	0.634793
C	3.553791	-2.941924	0.286132
C	3.474139	2.692958	0.442794
C	2.970486	-3.657462	1.494313
H	-2.681237	-1.477897	0.587218
H	-4.916726	-1.022276	-0.028775
H	-4.864093	-1.218546	1.712536
H	-6.297711	0.722445	0.986957
H	-4.993078	1.228494	2.037383
H	-5.072291	2.773625	0.136211
H	-5.057013	1.442957	-1.009168
H	-2.808726	2.252833	0.889669
H	-2.818419	2.425589	-0.851267
H	-2.665245	-0.928501	2.931883
H	-2.815630	0.796023	2.625318
H	-1.348063	-0.058233	2.149839
H	-0.687384	-1.272458	-2.271547
H	-1.957252	-1.978900	-1.286105
H	0.018996	2.823065	-0.015151
H	1.241099	2.363737	-1.203964
H	4.239550	-1.005373	-0.376678
H	4.413011	-1.278242	1.357430
H	1.779331	3.171193	1.696352
H	1.946373	4.196810	0.291521
H	4.531607	-3.365093	0.043402
H	2.927692	-3.102674	-0.595918
H	3.647536	1.705186	0.870610
H	3.742225	2.652849	-0.614475
H	4.168177	3.376539	0.931957
H	1.974834	-3.290328	1.749361
H	3.606393	-3.528469	2.372730
H	2.881768	-4.728100	1.306069

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	2.086810
S1	C15	1.821949
S2	P3	1.925363
P3	O6	1.599733
P3	O5	1.597319
O4	C14	1.231193
O5	C16	1.444480
O6	C17	1.442281
N7	C12	1.460814
N7	C8	1.466117
N7	C14	1.341065
C8	C9	1.530449
C8	C13	1.524799
C8	H22	1.087218
C9	H24	1.091965
C9	H23	1.093762
C9	C10	1.523202
C10	H26	1.093721
C10	H25	1.091590
C10	C11	1.522095
C11	H27	1.091739
C11	C12	1.520596
C11	H28	1.093906
C12	H30	1.085236
C12	H29	1.093911
C13	H31	1.090459
C13	H33	1.089873
C13	H32	1.090020
C14	C15	1.520652
C15	H34	1.088917
C15	H35	1.090957
C16	H37	1.091814
C16	H36	1.089649
C16	C18	1.511313
C17	H38	1.091398
C17	C19	1.511661
C17	H39	1.089552
C18	C20	1.520964
C18	H40	1.093208
C18	H41	1.093614
C19	H43	1.093551
C19	H42	1.092755
C19	C21	1.520507
C20	H46	1.090070
C20	H44	1.090315
C20	H45	1.091465
C21	H48	1.092078
C21	H47	1.091403
C21	H49	1.090675

Solvation input


CPCM Dielectric	-0.03568614Eh
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	-1968.77407813	Eh
Nuclear Repulsion	2476.44785623	Eh
Electronic Energy	-4445.22193435	Eh
One Electron Energy	-7633.46371219	Eh
Two Electron Energy	3188.24177784	Eh
Potential Energy	-3931.55080808	Eh
Kinetic Energy	1962.77672995	Eh
Virial Ratio	2.00305554
Dispersion correction	-0.028691481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.27952	7.05072	-1.22880
y	4.28637	-4.84589	-0.55952
z	16.40230	-14.10780	2.29450
μ [Debye]			6.76698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77407813	Eh
Final Single Point Energy	-1968.80276961
CPCM Dielectric	-0.03568614	Eh
Nuclear Repulsion	2476.44785623	Eh
Dispersion correction	-0.028691481	Eh

Report data

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