piperophos_CONF942_gas

Title:	piperophos_CONF942_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366885
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_CONF942_gas
S	-0.200540	0.870794	1.779854
S	0.555716	0.593328	-1.586167
P	1.185841	0.633659	0.231264
O	-1.025728	-2.321919	0.078741
O	2.052724	1.912414	0.650003
O	2.068356	-0.618820	0.691210
N	-2.571826	-0.675735	-0.030041
C	-3.287400	0.463670	0.534151
C	-4.772076	0.104680	0.665971
C	-5.369938	-0.396042	-0.643990
C	-4.535901	-1.539646	-1.208987
C	-3.069809	-1.143577	-1.313503
C	-3.053454	1.740002	-0.268888
C	-1.535262	-1.320455	0.547411
C	-0.965129	-0.780979	1.854652
C	2.750213	2.724506	-0.301213
C	2.231796	-1.825333	-0.072883
C	4.041422	2.090847	-0.775348
C	3.496211	-1.791991	-0.903272
C	4.995131	1.712464	0.347464
C	3.732547	-3.135494	-1.579837
H	-2.907452	0.646210	1.537412
H	-4.875018	-0.674396	1.427941
H	-5.320514	0.976098	1.031915
H	-6.401352	-0.716254	-0.482887
H	-5.415160	0.419721	-1.371486
H	-4.903530	-1.834550	-2.194204
H	-4.622333	-2.418226	-0.562769
H	-2.941710	-0.349344	-2.055253
H	-2.457341	-1.980011	-1.635935
H	-3.509139	1.707974	-1.258048
H	-1.987927	1.920078	-0.399174
H	-3.483128	2.591065	0.260437
H	-0.227804	-1.500061	2.203714
H	-1.726241	-0.692793	2.632535
H	2.948185	3.658742	0.225787
H	2.095610	2.941241	-1.148950
H	2.269680	-2.629051	0.664161
H	1.358541	-1.996560	-0.702646
H	4.519085	2.811459	-1.445481
H	3.812030	1.219010	-1.392590
H	4.349665	-1.533492	-0.271084
H	3.405276	-1.009507	-1.660274
H	4.559065	0.964902	1.008647
H	5.919925	1.298852	-0.054027
H	5.258963	2.579410	0.955325
H	2.899102	-3.405601	-2.229855
H	3.852926	-3.936640	-0.848783
H	4.632757	-3.113291	-2.192724

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	2.091989
S1	C15	1.821687
S2	P3	1.923991
P3	O5	1.600638
P3	O6	1.599715
O4	C14	1.217459
O5	C16	1.432060
O6	C17	1.437437
N7	C14	1.350400
N7	C12	1.454008
N7	C8	1.458973
C8	C13	1.525984
C8	H22	1.088216
C8	C9	1.533138
C9	H23	1.094603
C9	H24	1.092734
C9	C10	1.524519
C10	H26	1.093967
C10	C11	1.524031
C10	H25	1.091927
C11	C12	1.522242
C11	H27	1.092141
C11	H28	1.094062
C12	H30	1.085680
C12	H29	1.094262
C13	H33	1.090465
C13	H31	1.089547
C13	H32	1.088462
C14	C15	1.524784
C15	H34	1.087461
C15	H35	1.091865
C16	H37	1.092766
C16	C18	1.514447
C16	H36	1.090742
C17	H38	1.091161
C17	H39	1.090181
C17	C19	1.513077
C18	H41	1.092570
C18	H40	1.093856
C18	C20	1.521000
C19	C21	1.522693
C19	H43	1.092521
C19	H42	1.093100
C20	H45	1.089731
C20	H44	1.089112
C20	H46	1.091191
C21	H48	1.091222
C21	H49	1.089266
C21	H47	1.090922

Total SCF energy

	Value	Units
Total Energy	-1968.75793403	Eh
Nuclear Repulsion	2473.00356226	Eh
Electronic Energy	-4441.76149629	Eh
One Electron Energy	-7625.71267524	Eh
Two Electron Energy	3183.95117895	Eh
Potential Energy	-3931.58926612	Eh
Kinetic Energy	1962.83133210	Eh
Virial Ratio	2.00301941
Dispersion correction	-0.028960684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09854	-0.42649	-0.32795
y	-4.38587	4.81648	0.43062
z	-8.68565	8.94260	0.25695
μ [Debye]			1.52297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75793403	Eh
Final Single Point Energy	-1968.78689471
Nuclear Repulsion	2473.00356226	Eh
Dispersion correction	-0.028960684	Eh

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