piperophos_CONF877_gas

Title:	piperophos_CONF877_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366888
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_CONF877_gas
S	-0.415943	1.527601	0.990651
S	1.909115	1.791697	-1.482603
P	1.223252	0.733996	-0.035472
O	-1.608328	0.337333	-2.206370
O	2.190668	0.489832	1.220534
O	0.765675	-0.758488	-0.360878
N	-2.892988	-0.213161	-0.429427
C	-3.430823	0.029469	0.905255
C	-3.019757	-1.109218	1.843485
C	-3.366302	-2.483855	1.283075
C	-2.787458	-2.639046	-0.117368
C	-3.244039	-1.497923	-1.015574
C	-4.940412	0.256589	0.866294
C	-2.025933	0.591231	-1.093016
C	-1.537660	1.860973	-0.408367
C	3.075883	1.503524	1.711106
C	1.088745	-1.415195	-1.598786
C	4.475700	0.943803	1.853026
C	2.513198	-1.926764	-1.626821
C	5.090144	0.486007	0.538532
C	2.862033	-2.863800	-0.480284
H	-2.984175	0.939472	1.300263
H	-1.939371	-1.044173	1.998191
H	-3.490375	-0.957881	2.817965
H	-2.982816	-3.261653	1.946482
H	-4.451935	-2.621298	1.249766
H	-3.087378	-3.591948	-0.559453
H	-1.694508	-2.636149	-0.067331
H	-4.327690	-1.549327	-1.163449
H	-2.787511	-1.560857	-1.998923
H	-5.494220	-0.624902	0.544228
H	-5.191900	1.071689	0.187242
H	-5.303453	0.522644	1.859432
H	-2.343869	2.472490	-0.001435
H	-1.004682	2.454610	-1.149761
H	2.691061	1.839479	2.676592
H	3.082756	2.361510	1.032430
H	0.375737	-2.238178	-1.663170
H	0.896024	-0.738262	-2.431900
H	4.473265	0.124073	2.575753
H	5.087413	1.736155	2.293521
H	3.200836	-1.077298	-1.652685
H	2.643133	-2.441983	-2.583209
H	4.567796	-0.379211	0.132983
H	5.055387	1.273204	-0.214829
H	6.132313	0.200748	0.678404
H	2.194245	-3.726387	-0.452921
H	2.793377	-2.361900	0.484223
H	3.879270	-3.240716	-0.583582

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	2.090382
S1	C15	1.823907
S2	P3	1.919200
P3	O5	1.604076
P3	O6	1.594608
O4	C14	1.215901
O5	C16	1.432424
O6	C17	1.438073
N7	C14	1.356164
N7	C8	1.459285
N7	C12	1.455135
C8	C13	1.527076
C8	H22	1.087948
C8	C9	1.531620
C9	H23	1.093343
C9	H24	1.092701
C9	C10	1.524395
C10	H26	1.094805
C10	H25	1.091852
C10	C11	1.523281
C11	H28	1.094099
C11	H27	1.092435
C11	C12	1.522302
C12	H30	1.085981
C12	H29	1.094901
C13	H31	1.089705
C13	H32	1.090296
C13	H33	1.090370
C14	C15	1.522957
C15	H34	1.090651
C15	H35	1.089098
C16	H37	1.093978
C16	C18	1.514238
C16	H36	1.092299
C17	C19	1.513788
C17	H39	1.090623
C17	H38	1.090792
C18	H40	1.092839
C18	H41	1.093641
C18	C20	1.521517
C19	H42	1.093210
C19	H43	1.094080
C19	C21	1.521272
C20	H45	1.090156
C20	H46	1.089520
C20	H44	1.088999
C21	H49	1.089728
C21	H48	1.089445
C21	H47	1.091213

Total SCF energy

	Value	Units
Total Energy	-1968.75924932	Eh
Nuclear Repulsion	2493.05130131	Eh
Electronic Energy	-4461.81055063	Eh
One Electron Energy	-7665.62714705	Eh
Two Electron Energy	3203.81659643	Eh
Potential Energy	-3931.58823037	Eh
Kinetic Energy	1962.82898106	Eh
Virial Ratio	2.00302129
Dispersion correction	-0.029452435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.41373	0.74234	-0.67139
y	-19.26116	18.65248	-0.60868
z	7.20048	-5.89248	1.30800
μ [Debye]			4.04466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75924932	Eh
Final Single Point Energy	-1968.78870175
Nuclear Repulsion	2493.05130131	Eh
Dispersion correction	-0.029452435	Eh

Report data

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