piperophos_CONF1566_octanol

Title:	piperophos_CONF1566_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366850
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_CONF1566_octanol
S	-0.387945	1.691671	0.243156
S	2.102319	1.022695	-1.983444
P	1.368086	0.676978	-0.236868
O	-1.394782	-0.815650	-2.153600
O	2.268431	1.089268	1.020659
O	0.994780	-0.833270	0.112112
N	-2.772658	-0.535495	-0.381195
C	-3.462058	0.306322	0.600965
C	-3.263555	-0.268634	2.004737
C	-3.647434	-1.739271	2.095487
C	-2.906497	-2.536014	1.031439
C	-3.139305	-1.946899	-0.351478
C	-4.929828	0.493496	0.232716
C	-1.879197	-0.096421	-1.285689
C	-1.421398	1.351539	-1.220584
C	2.984430	2.340152	1.057307
C	1.842129	-1.945695	-0.247201
C	4.463197	2.123153	0.829301
C	0.977074	-3.146249	-0.551200
C	5.225849	3.432933	0.953172
C	1.833988	-4.358520	-0.880322
H	-3.006772	1.293536	0.594219
H	-2.210945	-0.152559	2.279715
H	-3.842236	0.329636	2.712434
H	-3.415091	-2.122511	3.091827
H	-4.727221	-1.860955	1.963221
H	-3.229661	-3.579547	1.028301
H	-1.832788	-2.534295	1.244952
H	-4.191179	-2.055977	-0.634021
H	-2.556939	-2.477848	-1.098946
H	-5.503144	-0.432580	0.275982
H	-5.027680	0.903161	-0.773869
H	-5.394336	1.198422	0.924112
H	-2.244274	2.067326	-1.181184
H	-0.843085	1.572619	-2.116754
H	2.797038	2.762684	2.045836
H	2.579685	3.038914	0.319233
H	2.454005	-1.684911	-1.114893
H	2.512128	-2.142871	0.593067
H	4.618602	1.691821	-0.162513
H	4.841184	1.400948	1.557826
H	0.320528	-2.914669	-1.392265
H	0.337401	-3.365709	0.307689
H	4.880803	4.168097	0.224136
H	5.111296	3.872148	1.945776
H	6.291375	3.279265	0.784041
H	2.463441	-4.179941	-1.753818
H	1.210636	-5.225845	-1.098688
H	2.488371	-4.626473	-0.048692

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	2.084147
S1	C15	1.823801
S2	P3	1.925914
P3	O6	1.594363
P3	O5	1.600618
O4	C14	1.226873
O5	C16	1.441773
O6	C17	1.443813
N7	C12	1.458552
N7	C14	1.345053
N7	C8	1.465799
C8	C9	1.529887
C8	C13	1.524792
C8	H22	1.087163
C9	H23	1.094109
C9	H24	1.092535
C9	C10	1.522620
C10	H25	1.092497
C10	H26	1.094642
C10	C11	1.521836
C11	H27	1.092431
C11	H28	1.094734
C11	C12	1.521090
C12	H29	1.094608
C12	H30	1.086170
C13	H33	1.091200
C13	H32	1.091153
C13	H31	1.090037
C14	C15	1.520002
C15	H35	1.089240
C15	H34	1.091342
C16	H36	1.091256
C16	H37	1.094002
C16	C18	1.511895
C17	H39	1.092624
C17	H38	1.093293
C17	C19	1.510651
C18	C20	1.520693
C18	H40	1.092654
C18	H41	1.093253
C19	C21	1.520600
C19	H42	1.091821
C19	H43	1.093176
C20	H45	1.091465
C20	H44	1.091337
C20	H46	1.089754
C21	H47	1.091374
C21	H48	1.090185
C21	H49	1.091615

Solvation input


CPCM Dielectric	-0.03001988Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.78805940	Eh
Nuclear Repulsion	2436.07462083	Eh
Electronic Energy	-4404.86268023	Eh
One Electron Energy	-7552.62202342	Eh
Two Electron Energy	3147.75934318	Eh
Potential Energy	-3931.55173949	Eh
Kinetic Energy	1962.76368009	Eh
Virial Ratio	2.00306934
Dispersion correction	-0.026700219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.72349	4.49309	-1.23040
y	-12.29846	12.56024	0.26178
z	11.75698	-9.45087	2.30611
μ [Debye]			6.67701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.7880594	Eh
Final Single Point Energy	-1968.81475962
CPCM Dielectric	-0.03001988	Eh
Nuclear Repulsion	2436.07462083	Eh
Dispersion correction	-0.026700219	Eh

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