piperophos_CONF1285_gas

Title:	piperophos_CONF1285_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366955
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_CONF1285_gas
S	0.046865	0.238847	1.878395
S	0.491836	1.278088	-1.389708
P	1.287387	0.665020	0.250713
O	-0.835371	-2.203170	-0.796042
O	2.202187	1.717505	1.038997
O	2.190625	-0.646803	0.136993
N	-2.391099	-0.660338	-0.241065
C	-3.111767	0.153836	0.732786
C	-4.567747	-0.322166	0.797411
C	-5.233373	-0.355242	-0.574419
C	-4.394231	-1.164466	-1.556554
C	-2.957282	-0.664021	-1.580320
C	-2.989239	1.645955	0.438800
C	-1.317939	-1.436919	0.018937
C	-0.670760	-1.366610	1.397747
C	2.619338	2.986455	0.524640
C	2.436948	-1.335129	-1.103409
C	4.081421	2.972334	0.129472
C	3.271865	-2.557405	-0.794661
C	4.415422	1.973602	-0.969237
C	2.602352	-3.524186	0.172306
H	-2.671097	-0.012042	1.713877
H	-4.585940	-1.327804	1.229079
H	-5.125533	0.322826	1.480803
H	-6.237476	-0.775775	-0.489502
H	-5.362908	0.662715	-0.954190
H	-4.815694	-1.106894	-2.562572
H	-4.399194	-2.220578	-1.271521
H	-2.914165	0.351654	-1.985087
H	-2.333701	-1.284269	-2.216772
H	-3.427039	2.218039	1.257469
H	-3.502573	1.941193	-0.475880
H	-1.943617	1.932550	0.341388
H	0.107955	-2.124765	1.424546
H	-1.379500	-1.596717	2.195904
H	2.443973	3.708028	1.323897
H	1.994092	3.267109	-0.327162
H	1.485632	-1.615999	-1.555542
H	2.959248	-0.668404	-1.792819
H	4.701466	2.784216	1.009220
H	4.323099	3.985987	-0.203253
H	4.249462	-2.252359	-0.411700
H	3.459997	-3.056957	-1.748884
H	4.341503	0.948466	-0.607964
H	3.745199	2.079837	-1.823713
H	5.435468	2.115469	-1.324883
H	1.605147	-3.797942	-0.174795
H	2.503400	-3.086312	1.165450
H	3.187421	-4.437924	0.275946

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	C15	1.823047
S1	P3	2.090423
S2	P3	1.923469
P3	O6	1.596763
P3	O5	1.601866
O4	C14	1.218279
O5	C16	1.431367
O6	C17	1.439814
N7	C14	1.349945
N7	C12	1.454022
N7	C8	1.459667
C8	H22	1.088230
C8	C9	1.533177
C8	C13	1.525733
C9	C10	1.525146
C9	H24	1.092778
C9	H23	1.094521
C10	H26	1.094185
C10	H25	1.091917
C10	C11	1.524333
C11	C12	1.521786
C11	H27	1.092254
C11	H28	1.093911
C12	H30	1.085648
C12	H29	1.094208
C13	H33	1.088555
C13	H32	1.089641
C13	H31	1.090490
C14	C15	1.524763
C15	H34	1.087159
C15	H35	1.091932
C16	C18	1.514610
C16	H36	1.090978
C16	H37	1.093282
C17	C19	1.512075
C17	H39	1.092065
C17	H38	1.090098
C18	H41	1.093895
C18	H40	1.092612
C18	C20	1.521901
C19	H42	1.093347
C19	H43	1.093383
C19	C21	1.522478
C20	H44	1.089443
C20	H45	1.091153
C20	H46	1.089543
C21	H47	1.090798
C21	H48	1.089890
C21	H49	1.089938

Total SCF energy

	Value	Units
Total Energy	-1968.75802265	Eh
Nuclear Repulsion	2487.86389498	Eh
Electronic Energy	-4456.62191764	Eh
One Electron Energy	-7655.50869673	Eh
Two Electron Energy	3198.88677910	Eh
Potential Energy	-3931.58451549	Eh
Kinetic Energy	1962.82649284	Eh
Virial Ratio	2.00302193
Dispersion correction	-0.029550658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.76237	3.41167	-0.35070
y	-3.72003	4.10516	0.38512
z	-5.70504	6.17582	0.47079
μ [Debye]			1.78461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75802265	Eh
Final Single Point Energy	-1968.78757331
Nuclear Repulsion	2487.86389498	Eh
Dispersion correction	-0.029550658	Eh

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