piperophos_CONF1704_gas

Title:	piperophos_CONF1704_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366929
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_CONF1704_gas
S	0.359957	0.459169	1.010560
S	0.780464	-0.124383	-2.320153
P	1.631056	0.272984	-0.646519
O	-2.640632	2.234531	1.774111
O	2.473388	1.624789	-0.715346
O	2.672239	-0.798985	-0.062449
N	-2.925149	0.236089	0.749247
C	-2.534794	-0.785820	-0.219840
C	-3.590632	-0.866487	-1.326611
C	-5.000603	-1.055621	-0.778062
C	-5.315923	0.015101	0.259935
C	-4.242789	0.056967	1.339767
C	-2.283784	-2.130437	0.456326
C	-2.240262	1.376181	1.014643
C	-0.900342	1.585924	0.315999
C	3.203234	2.194963	0.378979
C	2.663123	-2.181254	-0.448734
C	4.652229	1.750977	0.401036
C	1.598550	-2.979110	0.273693
C	5.392526	2.011002	-0.902425
C	1.727632	-2.956683	1.789112
H	-1.596220	-0.494128	-0.687167
H	-3.551466	0.059387	-1.908534
H	-3.328311	-1.675242	-2.012412
H	-5.725158	-1.022972	-1.594324
H	-5.099616	-2.046578	-0.324227
H	-6.288485	-0.168105	0.722413
H	-5.374899	0.995832	-0.221278
H	-4.257614	-0.873041	1.916511
H	-4.421262	0.868576	2.039138
H	-1.529415	-2.030306	1.236418
H	-1.915784	-2.846201	-0.279616
H	-3.178666	-2.560205	0.906106
H	-0.599539	2.613186	0.503951
H	-0.958899	1.427996	-0.763023
H	2.707151	1.966234	1.326900
H	3.140251	3.274054	0.228425
H	2.532718	-2.254323	-1.530756
H	3.660051	-2.547220	-0.199006
H	4.715935	0.695364	0.668972
H	5.132352	2.300742	1.215960
H	1.673348	-4.007812	-0.090543
H	0.610773	-2.624493	-0.031494
H	4.965099	1.442473	-1.727185
H	5.359076	3.066564	-1.177277
H	6.440859	1.727063	-0.815263
H	2.700157	-3.332041	2.111581
H	0.964073	-3.581474	2.251357
H	1.609768	-1.951352	2.191574

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	2.096728
S1	C15	1.827661
S2	P3	1.918973
P3	O5	1.594251
P3	O6	1.604468
O4	C14	1.214023
O5	C16	1.433639
O6	C17	1.435258
N7	C14	1.356213
N7	C12	1.454982
N7	C8	1.461439
C8	C13	1.525844
C8	C9	1.531745
C8	H22	1.088301
C9	H24	1.092346
C9	C10	1.524695
C9	H23	1.094263
C10	H25	1.091938
C10	H26	1.094425
C10	C11	1.524241
C11	H27	1.092395
C11	H28	1.094019
C11	C12	1.522960
C12	H30	1.086131
C12	H29	1.094426
C13	H32	1.090574
C13	H31	1.089790
C13	H33	1.089870
C14	C15	1.525608
C15	H34	1.086773
C15	H35	1.092089
C16	H37	1.091362
C16	C18	1.515651
C16	H36	1.094061
C17	H39	1.090945
C17	H38	1.092299
C17	C19	1.513866
C18	H41	1.094011
C18	H40	1.090948
C18	C20	1.521402
C19	H43	1.092976
C19	C21	1.521072
C19	H42	1.093842
C20	H45	1.091272
C20	H46	1.089597
C20	H44	1.089104
C21	H49	1.089292
C21	H47	1.091185
C21	H48	1.089521

Total SCF energy

	Value	Units
Total Energy	-1968.75936583	Eh
Nuclear Repulsion	2442.45587556	Eh
Electronic Energy	-4411.21524139	Eh
One Electron Energy	-7563.60767474	Eh
Two Electron Energy	3152.39243335	Eh
Potential Energy	-3931.57801825	Eh
Kinetic Energy	1962.81865242	Eh
Virial Ratio	2.00302662
Dispersion correction	-0.028004157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.12854	3.74745	0.61891
y	-13.67447	12.46968	-1.20480
z	4.41253	-4.31171	0.10082
μ [Debye]			3.45231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75936583	Eh
Final Single Point Energy	-1968.78736999
Nuclear Repulsion	2442.45587556	Eh
Dispersion correction	-0.028004157	Eh

Report data

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