piperophos_CONF1069_gas

Title:	piperophos_CONF1069_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366971
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_CONF1069_gas
S	-0.454468	-1.847920	0.232307
S	1.936514	-0.904919	-2.020241
P	1.230174	-0.714463	-0.246851
O	-1.484933	0.772255	-2.117388
O	0.779286	0.748695	0.208516
O	2.170785	-1.170103	0.970567
N	-2.724430	0.613925	-0.234368
C	-3.251921	-0.115233	0.913519
C	-4.778035	0.016865	0.942255
C	-5.242461	1.467492	0.878706
C	-4.610306	2.173588	-0.314292
C	-3.096153	2.018146	-0.299477
C	-2.591709	0.332397	2.215636
C	-1.916150	0.105424	-1.197198
C	-1.548905	-1.373960	-1.146599
C	1.220255	1.936948	-0.469172
C	3.247573	-2.098893	0.805082
C	2.643628	2.314160	-0.115901
C	4.567246	-1.378667	0.625539
C	2.887699	2.496337	1.374380
C	5.725325	-2.363411	0.552164
H	-3.020831	-1.171319	0.787912
H	-5.189928	-0.527779	0.087026
H	-5.162291	-0.472345	1.840506
H	-6.331760	1.506667	0.815563
H	-4.973472	1.991516	1.800904
H	-4.865522	3.235650	-0.314235
H	-5.001439	1.754474	-1.246002
H	-2.673662	2.549560	0.560399
H	-2.650563	2.449996	-1.190770
H	-2.846779	1.356304	2.488570
H	-1.508123	0.263148	2.135749
H	-2.912512	-0.311354	3.035127
H	-1.048309	-1.612991	-2.083738
H	-2.422700	-2.021823	-1.056612
H	0.520269	2.708654	-0.146834
H	1.102868	1.804971	-1.545884
H	3.256933	-2.709052	1.710099
H	3.057989	-2.762097	-0.043592
H	2.862612	3.245560	-0.646255
H	3.329707	1.569815	-0.528484
H	4.716150	-0.683526	1.455562
H	4.525194	-0.783993	-0.289508
H	3.909291	2.826293	1.562279
H	2.217568	3.245877	1.799105
H	2.735891	1.567124	1.921905
H	6.672702	-1.842198	0.422242
H	5.613374	-3.050609	-0.287626
H	5.803612	-2.961357	1.461726

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	2.086225
S1	C15	1.823133
S2	P3	1.918359
P3	O6	1.604513
P3	O5	1.597339
O4	C14	1.215468
O5	C16	1.437240
O6	C17	1.431610
N7	C12	1.454047
N7	C8	1.458617
N7	C14	1.356072
C8	C9	1.532090
C8	C13	1.527011
C8	H22	1.088346
C9	H24	1.092627
C9	H23	1.094399
C9	C10	1.524483
C10	H26	1.094260
C10	H25	1.091831
C10	C11	1.523626
C11	C12	1.522183
C11	H27	1.092296
C11	H28	1.093949
C12	H29	1.095576
C12	H30	1.086024
C13	H33	1.090365
C13	H32	1.088731
C13	H31	1.089926
C14	C15	1.525125
C15	H34	1.089019
C15	H35	1.091486
C16	C18	1.514292
C16	H36	1.090602
C16	H37	1.091103
C17	H38	1.091530
C17	C19	1.514100
C17	H39	1.093631
C18	C20	1.521084
C18	H40	1.093954
C18	H41	1.093151
C19	H42	1.092855
C19	C21	1.521924
C19	H43	1.092116
C20	H46	1.089158
C20	H44	1.089875
C20	H45	1.091456
C21	H49	1.091316
C21	H47	1.089067
C21	H48	1.090881

Total SCF energy

	Value	Units
Total Energy	-1968.75863543	Eh
Nuclear Repulsion	2460.57908573	Eh
Electronic Energy	-4429.33772116	Eh
One Electron Energy	-7600.70686866	Eh
Two Electron Energy	3171.36914750	Eh
Potential Energy	-3931.59415202	Eh
Kinetic Energy	1962.83551660	Eh
Virial Ratio	2.00301763
Dispersion correction	-0.028231296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65596	0.02624	-0.62971
y	12.52802	-12.41524	0.11278
z	14.68456	-13.31630	1.36826
μ [Debye]			3.83920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75863543	Eh
Final Single Point Energy	-1968.78686672
Nuclear Repulsion	2460.57908573	Eh
Dispersion correction	-0.028231296	Eh

Report data

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