piperophos_CONF1201_gas

Title:	piperophos_CONF1201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366963
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_CONF1201_gas
S	-0.359427	1.428831	0.858063
S	2.037589	1.491132	-1.557006
P	1.304245	0.543459	-0.059812
O	-1.558245	0.057890	-2.221679
O	2.223254	0.399971	1.245812
O	0.879396	-0.975937	-0.275957
N	-2.979908	-0.167770	-0.477385
C	-3.494536	0.227694	0.830407
C	-3.159397	-0.852476	1.863340
C	-3.605317	-2.241885	1.423192
C	-3.056880	-2.559197	0.037212
C	-3.436126	-1.465266	-0.951128
C	-4.984119	0.556868	0.769674
C	-2.000829	0.470472	-1.166906
C	-1.418999	1.751210	-0.587732
C	2.875053	1.537508	1.826347
C	1.052182	-1.706901	-1.500987
C	4.355515	1.264246	1.985039
C	2.113100	-2.774107	-1.340289
C	5.107357	1.158846	0.666468
C	3.499254	-2.226805	-1.032921
H	-2.984471	1.136136	1.143530
H	-2.076291	-0.850740	2.011956
H	-3.612056	-0.586488	2.821728
H	-3.267943	-2.984793	2.148506
H	-4.698072	-2.306885	1.409218
H	-3.434682	-3.519923	-0.319940
H	-1.966178	-2.638384	0.078497
H	-4.522181	-1.441425	-1.085003
H	-3.001281	-1.645679	-1.929787
H	-5.319679	0.936581	1.735122
H	-5.602850	-0.307514	0.529926
H	-5.181523	1.323827	0.020463
H	-2.173284	2.465554	-0.255779
H	-0.818136	2.227517	-1.361963
H	2.406582	1.717705	2.796121
H	2.721118	2.427396	1.208197
H	0.081765	-2.144838	-1.731769
H	1.304913	-1.020325	-2.311470
H	4.493874	0.357722	2.579639
H	4.767359	2.083675	2.580993
H	2.134337	-3.334740	-2.279390
H	1.809303	-3.485466	-0.568183
H	6.170668	0.996357	0.841277
H	4.741678	0.335192	0.055515
H	4.999588	2.068532	0.075595
H	3.798353	-1.470921	-1.760555
H	4.243774	-3.022310	-1.052978
H	3.538353	-1.771659	-0.043855

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	2.096231
S1	C15	1.821248
S2	P3	1.917672
P3	O5	1.603066
P3	O6	1.592413
O4	C14	1.215998
O5	C16	1.433825
O6	C17	1.436963
N7	C14	1.356977
N7	C8	1.459984
N7	C12	1.454669
C8	C13	1.526729
C8	H22	1.087878
C8	C9	1.531677
C9	H23	1.093256
C9	H24	1.092775
C9	C10	1.524150
C10	H26	1.094776
C10	H25	1.091702
C10	C11	1.523946
C11	H28	1.094352
C11	C12	1.522277
C11	H27	1.092376
C12	H29	1.094535
C12	H30	1.086008
C13	H32	1.089708
C13	H33	1.090189
C13	H31	1.090354
C14	C15	1.521269
C15	H34	1.090608
C15	H35	1.089651
C16	H37	1.094398
C16	C18	1.513811
C16	H36	1.091970
C17	C19	1.513374
C17	H39	1.091853
C17	H38	1.089384
C18	H40	1.092922
C18	H41	1.093728
C18	C20	1.521514
C19	H42	1.093925
C19	C21	1.521656
C19	H43	1.092919
C20	H46	1.090080
C20	H44	1.089767
C20	H45	1.088756
C21	H48	1.089743
C21	H49	1.089467
C21	H47	1.090996

Total SCF energy

	Value	Units
Total Energy	-1968.75900224	Eh
Nuclear Repulsion	2480.28545128	Eh
Electronic Energy	-4449.04445352	Eh
One Electron Energy	-7640.12435476	Eh
Two Electron Energy	3191.07990124	Eh
Potential Energy	-3931.59279067	Eh
Kinetic Energy	1962.83378843	Eh
Virial Ratio	2.00301870
Dispersion correction	-0.028906794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.69401	1.77773	-0.91629
y	-14.34497	13.97258	-0.37239
z	7.63000	-6.28356	1.34644
μ [Debye]			4.24653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75900224	Eh
Final Single Point Energy	-1968.78790904
Nuclear Repulsion	2480.28545128	Eh
Dispersion correction	-0.028906794	Eh

Report data

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