piperophos_CONF1326_gas

Title:	piperophos_CONF1326_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366952
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_CONF1326_gas
S	-0.364737	-1.939491	-0.426731
S	1.722567	-1.155968	-2.833997
P	1.104982	-0.628819	-1.100743
O	-0.124152	0.561139	2.340592
O	0.400762	0.798865	-0.975290
O	2.196854	-0.550446	0.071149
N	-2.127330	0.430232	1.302126
C	-3.146117	-0.286893	0.542159
C	-3.427924	0.459748	-0.763356
C	-3.775788	1.925252	-0.529640
C	-2.698193	2.599105	0.310452
C	-2.433051	1.822531	1.591872
C	-4.402657	-0.530222	1.376115
C	-0.931844	-0.072943	1.688582
C	-0.593259	-1.517841	1.339370
C	0.877420	1.938818	-1.707390
C	3.136029	-1.615508	0.253739
C	2.057002	2.611248	-1.037260
C	3.953650	-1.327649	1.493767
C	1.765220	3.083504	0.379188
C	3.137270	-1.304649	2.778238
H	-2.750944	-1.261458	0.266156
H	-2.534731	0.390152	-1.389738
H	-4.232229	-0.047598	-1.301227
H	-3.890375	2.437041	-1.487189
H	-4.742713	2.009400	-0.023761
H	-2.986200	3.622081	0.563115
H	-1.768152	2.661938	-0.260514
H	-3.307675	1.874068	2.248983
H	-1.599390	2.249360	2.141762
H	-5.108045	-1.142135	0.813391
H	-4.919273	0.389167	1.650467
H	-4.161199	-1.060509	2.297823
H	-1.375899	-2.205155	1.669494
H	0.312494	-1.771218	1.884465
H	0.024518	2.617838	-1.751996
H	1.122449	1.635924	-2.728820
H	2.601434	-2.566858	0.358490
H	3.771444	-1.690040	-0.632089
H	2.332664	3.461841	-1.667725
H	2.919448	1.940484	-1.047746
H	4.481665	-0.380045	1.362614
H	4.724583	-2.100563	1.554365
H	2.630173	3.595058	0.800985
H	0.930439	3.787418	0.394954
H	1.513418	2.256228	1.040088
H	2.639128	-2.262629	2.943000
H	2.374371	-0.527399	2.762426
H	3.777949	-1.123221	3.640463

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	C15	1.830061
S1	P3	2.081400
S2	P3	1.914018
P3	O6	1.603639
P3	O5	1.596855
O4	C14	1.216365
O5	C16	1.436198
O6	C17	1.431693
N7	C12	1.454618
N7	C8	1.459365
N7	C14	1.353411
C8	H22	1.087252
C8	C13	1.527607
C8	C9	1.530117
C9	C10	1.524249
C9	H24	1.092525
C9	H23	1.093157
C10	C11	1.523497
C10	H25	1.091768
C10	H26	1.094504
C11	C12	1.521645
C11	H27	1.092367
C11	H28	1.093127
C12	H30	1.086072
C12	H29	1.095179
C13	H33	1.090437
C13	H32	1.089696
C13	H31	1.090261
C14	C15	1.524572
C15	H34	1.092661
C15	H35	1.087068
C16	H36	1.091100
C16	C18	1.514150
C16	H37	1.093208
C17	C19	1.512956
C17	H38	1.096281
C17	H39	1.092702
C18	H40	1.094068
C18	H41	1.092633
C18	C20	1.521344
C19	C21	1.522127
C19	H43	1.093346
C19	H42	1.092682
C20	H44	1.089837
C20	H45	1.092064
C20	H46	1.088383
C21	H48	1.089212
C21	H49	1.089412
C21	H47	1.092253

Total SCF energy

	Value	Units
Total Energy	-1968.76037475	Eh
Nuclear Repulsion	2527.59400630	Eh
Electronic Energy	-4496.35438104	Eh
One Electron Energy	-7734.40729852	Eh
Two Electron Energy	3238.05291747	Eh
Potential Energy	-3931.58189393	Eh
Kinetic Energy	1962.82151918	Eh
Virial Ratio	2.00302567
Dispersion correction	-0.031201242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.94797	7.03140	-0.91657
y	15.65026	-15.36271	0.28754
z	15.38824	-14.79470	0.59354
μ [Debye]			2.87017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.76037475	Eh
Final Single Point Energy	-1968.79157599
Nuclear Repulsion	2527.5940063	Eh
Dispersion correction	-0.031201242	Eh

Report data

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