piperophos_CONF1850_gas

Title:	piperophos_CONF1850_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366913
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_CONF1850_gas
S	0.076970	0.663650	0.863881
S	1.989412	1.753722	-1.713108
P	1.842502	0.483246	-0.284231
O	-1.694114	0.067330	-2.166607
O	2.918404	0.524354	0.895180
O	2.019526	-1.057412	-0.639674
N	-2.944421	-0.267016	-0.312009
C	-3.273408	-0.009201	1.086508
C	-3.249945	-1.324399	1.870744
C	-4.120564	-2.401314	1.235474
C	-3.731649	-2.595209	-0.224113
C	-3.762300	-1.271857	-0.974939
C	-4.591453	0.747708	1.226558
C	-1.949619	0.340298	-1.009570
C	-1.118303	1.395969	-0.299865
C	3.303793	1.779172	1.468384
C	1.257450	-1.673740	-1.690617
C	4.674302	2.198859	0.981405
C	0.255609	-2.651480	-1.113753
C	5.116529	3.494078	1.648223
C	0.888062	-3.785938	-0.321418
H	-2.495858	0.619199	1.517029
H	-2.214150	-1.674005	1.914882
H	-3.560613	-1.131005	2.900142
H	-4.016808	-3.337220	1.788006
H	-5.177657	-2.125008	1.302883
H	-4.405147	-3.300875	-0.715443
H	-2.726326	-3.022319	-0.286569
H	-4.794154	-0.911036	-1.046292
H	-3.398380	-1.389311	-1.991494
H	-4.557210	1.690386	0.679618
H	-4.784098	0.976140	2.275079
H	-5.445463	0.182443	0.854473
H	-1.713580	2.107567	0.272522
H	-0.563138	1.954426	-1.054318
H	3.301404	1.632664	2.550158
H	2.565336	2.555369	1.242433
H	0.755447	-0.920195	-2.301978
H	1.981164	-2.187584	-2.326108
H	4.644638	2.324258	-0.102751
H	5.391875	1.402711	1.192075
H	-0.319058	-3.050593	-1.953828
H	-0.457596	-2.110041	-0.488508
H	4.435837	4.315098	1.419319
H	5.159710	3.393347	2.734031
H	6.108168	3.789495	1.308918
H	1.582051	-4.362322	-0.935661
H	0.127548	-4.474784	0.047015
H	1.439846	-3.412411	0.540224

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	2.113719
S1	C15	1.821887
S2	P3	1.917650
P3	O6	1.591007
P3	O5	1.596955
O4	C14	1.215948
O5	C16	1.432360
O6	C17	1.437046
N7	C14	1.358327
N7	C8	1.459641
N7	C12	1.455372
C8	C13	1.526358
C8	H22	1.088494
C8	C9	1.531445
C9	C10	1.523578
C9	H24	1.092509
C9	H23	1.094095
C10	H26	1.094685
C10	H25	1.091777
C10	C11	1.522907
C11	H28	1.094074
C11	C12	1.521821
C11	H27	1.092231
C12	H29	1.095448
C12	H30	1.086102
C13	H31	1.090393
C13	H32	1.090270
C13	H33	1.089635
C14	C15	1.519608
C15	H35	1.090542
C15	H34	1.090116
C16	H36	1.091653
C16	H37	1.094922
C16	C18	1.513797
C17	H39	1.091626
C17	C19	1.514078
C17	H38	1.092520
C18	H40	1.091787
C18	H41	1.092312
C18	C20	1.522433
C19	H43	1.092130
C19	H42	1.093279
C19	C21	1.521442
C20	H46	1.088920
C20	H44	1.090785
C20	H45	1.091325
C21	H49	1.089227
C21	H48	1.090245
C21	H47	1.091391

Total SCF energy

	Value	Units
Total Energy	-1968.75952628	Eh
Nuclear Repulsion	2433.40314312	Eh
Electronic Energy	-4402.16266940	Eh
One Electron Energy	-7545.92798253	Eh
Two Electron Energy	3143.76531313	Eh
Potential Energy	-3931.58048789	Eh
Kinetic Energy	1962.82096161	Eh
Virial Ratio	2.00302553
Dispersion correction	-0.027766165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.78316	12.61403	-1.16912
y	-10.44212	10.13123	-0.31089
z	11.81012	-10.31402	1.49610
μ [Debye]			4.89044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75952628	Eh
Final Single Point Energy	-1968.78729245
Nuclear Repulsion	2433.40314312	Eh
Dispersion correction	-0.027766165	Eh

Report data

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