piperophos_CONF1770_gas

Title:	piperophos_CONF1770_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366924
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_CONF1770_gas
S	-0.490486	1.265974	-0.134253
S	1.953695	0.789020	-2.484814
P	1.498594	0.797361	-0.618013
O	-1.563313	-1.939831	-1.268834
O	2.135276	1.929513	0.310767
O	1.885491	-0.532465	0.185242
N	-3.154826	-0.772881	-0.166954
C	-3.742913	0.473536	0.314911
C	-3.706473	0.500929	1.846242
C	-4.322126	-0.745726	2.470461
C	-3.677192	-1.998954	1.892754
C	-3.747279	-1.987349	0.372595
C	-5.141588	0.692554	-0.255804
C	-2.054204	-0.871484	-0.953641
C	-1.419461	0.414157	-1.455069
C	3.446419	2.457513	0.068792
C	1.801375	-1.837059	-0.411749
C	4.553533	1.520919	0.507003
C	2.460056	-2.832540	0.516307
C	4.499122	1.148882	1.980825
C	3.946388	-2.587701	0.730528
H	-3.130383	1.305708	-0.028033
H	-2.661512	0.583984	2.158698
H	-4.213726	1.401642	2.199979
H	-4.200267	-0.715333	3.555091
H	-5.401003	-0.770073	2.286287
H	-4.169819	-2.897961	2.270041
H	-2.629412	-2.056666	2.201565
H	-4.790865	-2.056084	0.048179
H	-3.225955	-2.840072	-0.052501
H	-5.522326	1.665940	0.054549
H	-5.858943	-0.057314	0.076408
H	-5.121875	0.672039	-1.345611
H	-2.141850	1.130517	-1.846067
H	-0.734777	0.168194	-2.267100
H	3.480178	3.386270	0.639801
H	3.546876	2.705367	-0.991004
H	0.754420	-2.094485	-0.580332
H	2.304785	-1.821721	-1.382609
H	5.497352	2.028581	0.287261
H	4.546607	0.622763	-0.116146
H	2.307950	-3.819930	0.072117
H	1.933974	-2.845829	1.473875
H	4.542577	2.035162	2.616224
H	3.585074	0.609638	2.224539
H	5.340861	0.511181	2.250551
H	4.484240	-2.572650	-0.219186
H	4.386529	-3.373098	1.344770
H	4.130407	-1.638316	1.231666

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	2.100015
S1	C15	1.825689
S2	P3	1.921492
P3	O5	1.596798
P3	O6	1.601045
O4	C14	1.217245
O5	C16	1.434026
O6	C17	1.437164
N7	C14	1.356454
N7	C12	1.455007
N7	C8	1.459998
C8	H22	1.088721
C8	C9	1.532009
C8	C13	1.526426
C9	H23	1.093833
C9	H24	1.092575
C9	C10	1.524082
C10	C11	1.523242
C10	H25	1.091877
C10	H26	1.094755
C11	H28	1.093864
C11	H27	1.092355
C11	C12	1.521818
C12	H29	1.095008
C12	H30	1.086104
C13	H32	1.089617
C13	H33	1.090178
C13	H31	1.090303
C14	C15	1.518947
C15	H34	1.089907
C15	H35	1.090268
C16	H37	1.093019
C16	H36	1.090771
C16	C18	1.514905
C17	C19	1.511996
C17	H39	1.093721
C17	H38	1.091239
C18	H40	1.093984
C18	C20	1.521027
C18	H41	1.093182
C19	C21	1.521519
C19	H43	1.092646
C19	H42	1.093334
C20	H45	1.088882
C20	H44	1.091381
C20	H46	1.089926
C21	H49	1.089190
C21	H48	1.089893
C21	H47	1.091544

Total SCF energy

	Value	Units
Total Energy	-1968.76042653	Eh
Nuclear Repulsion	2412.01070500	Eh
Electronic Energy	-4380.77113153	Eh
One Electron Energy	-7503.29164291	Eh
Two Electron Energy	3122.52051138	Eh
Potential Energy	-3931.57985289	Eh
Kinetic Energy	1962.81942636	Eh
Virial Ratio	2.00302677
Dispersion correction	-0.026682117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.15027	3.34314	-0.80713
y	-10.30512	10.59823	0.29312
z	18.22491	-17.07598	1.14893
μ [Debye]			3.64589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.76042653	Eh
Final Single Point Energy	-1968.78710865
Nuclear Repulsion	2412.010705	Eh
Dispersion correction	-0.026682117	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License