piperophos_CONF1866_gas

Title:	piperophos_CONF1866_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366909
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_CONF1866_gas
S	-0.085579	1.577968	0.086763
S	1.965532	0.953987	-2.572093
P	1.573650	0.591905	-0.730622
O	-1.392703	-0.955305	-2.013607
O	2.672517	1.049849	0.344795
O	1.340795	-0.924502	-0.304998
N	-2.728795	-0.505704	-0.245002
C	-3.218412	0.372693	0.812523
C	-2.850526	-0.214051	2.179312
C	-3.297753	-1.662564	2.336302
C	-2.773646	-2.503447	1.178743
C	-3.172453	-1.888113	-0.155573
C	-4.710841	0.654162	0.659943
C	-1.822156	-0.165111	-1.195066
C	-1.311564	1.266911	-1.226359
C	3.355479	2.299548	0.200203
C	1.672612	-2.037162	-1.150665
C	4.348494	2.436096	1.333282
C	0.925765	-3.253335	-0.652298
C	3.707456	2.458600	2.713287
C	1.240400	-3.629435	0.787653
H	-2.704706	1.328642	0.736210
H	-1.763596	-0.157361	2.285982
H	-3.279457	0.411901	2.965539
H	-2.943275	-2.058364	3.290092
H	-4.390316	-1.723218	2.370344
H	-3.157234	-3.524596	1.235705
H	-1.682452	-2.569072	1.229818
H	-4.260438	-1.926746	-0.272347
H	-2.747131	-2.439560	-0.988879
H	-5.325604	-0.236297	0.786657
H	-4.928346	1.068290	-0.324522
H	-5.032740	1.378868	1.407764
H	-2.090459	2.019429	-1.102884
H	-0.833640	1.433455	-2.191820
H	2.631309	3.121631	0.223966
H	3.858813	2.329009	-0.769433
H	1.396229	-1.811056	-2.181333
H	2.753914	-2.198604	-1.111458
H	4.900612	3.364342	1.163828
H	5.082253	1.628944	1.268370
H	1.188944	-4.079827	-1.318038
H	-0.144868	-3.085845	-0.784205
H	2.987697	3.273971	2.801509
H	3.183082	1.528108	2.925439
H	4.459546	2.599166	3.488986
H	2.306358	-3.816849	0.927788
H	0.707097	-4.534761	1.077935
H	0.952078	-2.839922	1.480653

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	2.096063
S1	C15	1.823207
S2	P3	1.917209
P3	O5	1.604289
P3	O6	1.592127
O4	C14	1.216078
O5	C16	1.431465
O6	C17	1.436408
N7	C12	1.454608
N7	C14	1.356694
N7	C8	1.459337
C8	C9	1.532227
C8	C13	1.526385
C8	H22	1.087914
C9	H23	1.093622
C9	H24	1.092680
C9	C10	1.524089
C10	C11	1.523718
C10	H26	1.094775
C10	H25	1.091800
C11	H27	1.092305
C11	H28	1.094358
C11	C12	1.522525
C12	H30	1.085998
C12	H29	1.094916
C13	H33	1.089979
C13	H32	1.089946
C13	H31	1.089453
C14	C15	1.520648
C15	H35	1.090075
C15	H34	1.090049
C16	H37	1.092889
C16	H36	1.095814
C16	C18	1.512809
C17	C19	1.511697
C17	H39	1.093990
C17	H38	1.090774
C18	H41	1.092753
C18	C20	1.521792
C18	H40	1.093247
C19	H43	1.091654
C19	C21	1.521153
C19	H42	1.093418
C20	H46	1.089544
C20	H44	1.091176
C20	H45	1.088941
C21	H47	1.091342
C21	H49	1.089362
C21	H48	1.090088

Total SCF energy

	Value	Units
Total Energy	-1968.76096828	Eh
Nuclear Repulsion	2461.31045797	Eh
Electronic Energy	-4430.07142625	Eh
One Electron Energy	-7602.12776956	Eh
Two Electron Energy	3172.05634331	Eh
Potential Energy	-3931.58464874	Eh
Kinetic Energy	1962.82368046	Eh
Virial Ratio	2.00302487
Dispersion correction	-0.027534244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.39572	9.55946	-0.83627
y	-11.21278	11.33989	0.12711
z	21.66234	-20.18757	1.47478
μ [Debye]			4.32140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.76096828	Eh
Final Single Point Energy	-1968.78850252
Nuclear Repulsion	2461.31045797	Eh
Dispersion correction	-0.027534244	Eh

Report data

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