piperophos_CONF13_gas

Title:	piperophos_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366953
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_CONF13_gas
S	0.363947	-0.826889	1.486077
S	0.411570	0.296089	-1.777001
P	1.353905	0.089615	-0.113426
O	-1.281412	2.370155	0.778476
O	1.907117	1.411044	0.580712
O	2.649748	-0.855353	-0.176195
N	-2.635710	0.567827	0.584478
C	-2.999422	-0.809395	0.900660
C	-3.007640	-1.640300	-0.384840
C	-3.892061	-1.028423	-1.464617
C	-3.488596	0.419061	-1.716091
C	-3.464173	1.218344	-0.420681
C	-4.315074	-0.878788	1.672065
C	-1.567957	1.228893	1.085673
C	-0.687817	0.526223	2.114183
C	2.007070	2.666706	-0.113860
C	2.820131	-1.872428	-1.169365
C	3.207170	2.716059	-1.035936
C	2.063387	-3.139193	-0.826862
C	4.533448	2.441536	-0.342237
C	2.481155	-3.769882	0.493644
H	-2.228189	-1.233489	1.539229
H	-1.979021	-1.699862	-0.752081
H	-3.325723	-2.659321	-0.150966
H	-3.808979	-1.610296	-2.384494
H	-4.944941	-1.077377	-1.168476
H	-4.176886	0.897190	-2.416857
H	-2.494231	0.451617	-2.166818
H	-4.480633	1.334208	-0.029621
H	-3.073587	2.217533	-0.588856
H	-5.165487	-0.513861	1.097015
H	-4.259965	-0.289391	2.587916
H	-4.530729	-1.910675	1.950674
H	-1.268875	0.068129	2.917083
H	-0.046362	1.283475	2.557639
H	2.089795	3.410094	0.679088
H	1.080365	2.855776	-0.656804
H	2.510091	-1.491194	-2.145072
H	3.894523	-2.058959	-1.200975
H	3.219338	3.713889	-1.483654
H	3.056397	2.020211	-1.865338
H	2.233430	-3.844623	-1.644903
H	0.989139	-2.931008	-0.831562
H	4.570894	1.432974	0.067415
H	5.364614	2.544485	-1.039627
H	4.705412	3.139809	0.478753
H	2.316519	-3.098566	1.336008
H	3.539310	-4.036489	0.486966
H	1.913833	-4.679886	0.685957

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	2.092464
S1	C15	1.825277
S2	P3	1.923047
P3	O6	1.605028
P3	O5	1.591869
O4	C14	1.216124
O5	C16	1.438439
O6	C17	1.431733
N7	C14	1.352147
N7	C12	1.455977
N7	C8	1.459109
C8	C13	1.526703
C8	H22	1.087394
C8	C9	1.530680
C9	H24	1.092830
C9	H23	1.093833
C9	C10	1.523979
C10	H26	1.094830
C10	H25	1.091628
C10	C11	1.523559
C11	C12	1.522346
C11	H27	1.092439
C11	H28	1.092235
C12	H29	1.095237
C12	H30	1.085918
C13	H32	1.090509
C13	H31	1.089521
C13	H33	1.090376
C14	C15	1.525197
C15	H34	1.091846
C15	H35	1.086990
C16	H36	1.090062
C16	C18	1.514232
C16	H37	1.090558
C17	H38	1.092460
C17	H39	1.090922
C17	C19	1.514815
C18	C20	1.521708
C18	H40	1.093739
C18	H41	1.093089
C19	H43	1.094245
C19	H42	1.093498
C19	C21	1.521852
C20	H46	1.091413
C20	H44	1.089226
C20	H45	1.089857
C21	H47	1.089655
C21	H48	1.091245
C21	H49	1.089470

Total SCF energy

	Value	Units
Total Energy	-1968.75827103	Eh
Nuclear Repulsion	2509.71742889	Eh
Electronic Energy	-4478.47569992	Eh
One Electron Energy	-7699.15045291	Eh
Two Electron Energy	3220.67475298	Eh
Potential Energy	-3931.59410050	Eh
Kinetic Energy	1962.83582947	Eh
Virial Ratio	2.00301729
Dispersion correction	-0.029235176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.38708	5.09230	-0.29477
y	-7.99381	7.05735	-0.93646
z	-3.43896	3.65808	0.21911
μ [Debye]			2.55682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75827103	Eh
Final Single Point Energy	-1968.78750621
Nuclear Repulsion	2509.71742889	Eh
Dispersion correction	-0.029235176	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License