piperophos_CONF1487_gas

Title:	piperophos_CONF1487_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366945
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_CONF1487_gas
S	0.264750	0.684002	0.518236
S	2.329808	1.237442	-2.140269
P	2.102750	0.330272	-0.463838
O	-1.608608	-0.787719	-2.087676
O	3.110255	0.669655	0.727667
O	2.294098	-1.251734	-0.463430
N	-2.870503	-0.268686	-0.284234
C	-3.120530	0.480887	0.943081
C	-3.120726	-0.478441	2.137468
C	-4.069015	-1.655524	1.946156
C	-3.762958	-2.366371	0.634887
C	-3.774316	-1.383257	-0.527002
C	-4.394404	1.316361	0.843486
C	-1.823292	-0.074939	-1.124740
C	-0.883656	1.083630	-0.840524
C	3.834892	1.906370	0.771911
C	1.681478	-2.052921	-1.488168
C	2.996196	3.072318	1.255813
C	1.336809	-3.403647	-0.902942
C	2.456073	2.902207	2.667323
C	0.253041	-3.337091	0.162923
H	-2.297667	1.175932	1.102966
H	-2.101668	-0.853796	2.270101
H	-3.371846	0.078931	3.042994
H	-3.978476	-2.344975	2.787569
H	-5.108203	-1.311691	1.945876
H	-4.490259	-3.158207	0.442748
H	-2.781236	-2.844883	0.692495
H	-4.788523	-0.998080	-0.676421
H	-3.479440	-1.866136	-1.453993
H	-4.518581	1.916087	1.745484
H	-5.292585	0.710185	0.730811
H	-4.345943	1.996597	-0.007101
H	-1.395014	2.006915	-0.570311
H	-0.299871	1.279894	-1.740668
H	4.250650	2.119679	-0.215580
H	4.663356	1.717770	1.455809
H	0.780621	-1.572537	-1.879476
H	2.391604	-2.144629	-2.312268
H	2.181191	3.253933	0.550862
H	3.635702	3.958189	1.208215
H	2.240257	-3.872314	-0.504904
H	1.002571	-4.034256	-1.730813
H	3.264038	2.751984	3.385249
H	1.899497	3.785608	2.978923
H	1.782584	2.049523	2.740435
H	0.551751	-2.709208	1.001741
H	0.027281	-4.329411	0.553450
H	-0.666820	-2.923969	-0.252647

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	2.113726
S1	C15	1.823395
S2	P3	1.919618
P3	O5	1.596850
P3	O6	1.593536
O4	C14	1.217124
O5	C16	1.434057
O6	C17	1.437808
N7	C14	1.356702
N7	C8	1.459683
N7	C12	1.455363
C8	C9	1.531950
C8	H22	1.088923
C8	C13	1.526660
C9	H24	1.092567
C9	H23	1.094058
C9	C10	1.523606
C10	C11	1.522630
C10	H25	1.091566
C10	H26	1.094593
C11	H28	1.093650
C11	C12	1.522047
C11	H27	1.092194
C12	H30	1.086019
C12	H29	1.095127
C13	H32	1.089438
C13	H31	1.090271
C13	H33	1.090215
C14	C15	1.518544
C15	H35	1.090680
C15	H34	1.089476
C16	C18	1.515588
C16	H36	1.092471
C16	H37	1.090706
C17	H39	1.091710
C17	C19	1.511869
C17	H38	1.093359
C18	C20	1.520865
C18	H41	1.093618
C18	H40	1.092782
C19	H43	1.093048
C19	H42	1.092841
C19	C21	1.521529
C20	H44	1.091234
C20	H45	1.089619
C20	H46	1.089038
C21	H47	1.089532
C21	H48	1.090036
C21	H49	1.090648

Total SCF energy

	Value	Units
Total Energy	-1968.75970594	Eh
Nuclear Repulsion	2453.82202965	Eh
Electronic Energy	-4422.58173559	Eh
One Electron Energy	-7586.79095589	Eh
Two Electron Energy	3164.20922030	Eh
Potential Energy	-3931.58550170	Eh
Kinetic Energy	1962.82579576	Eh
Virial Ratio	2.00302315
Dispersion correction	-0.028246150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.87863	19.79719	-1.08144
y	-5.58101	5.84583	0.26483
z	16.96158	-15.54526	1.41632
μ [Debye]			4.57920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75970594	Eh
Final Single Point Energy	-1968.78795209
Nuclear Repulsion	2453.82202965	Eh
Dispersion correction	-0.028246150	Eh

Report data

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