piperophos_CONF1865_gas

Title:	piperophos_CONF1865_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366910
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_CONF1865_gas
S	-0.016316	1.549003	0.095106
S	2.004884	0.968059	-2.598941
P	1.608914	0.546831	-0.770891
O	-1.411836	-0.906306	-2.031743
O	2.722966	0.934123	0.316552
O	1.338956	-0.977509	-0.401274
N	-2.708948	-0.459838	-0.233585
C	-3.155041	0.406731	0.852812
C	-2.753839	-0.207487	2.197962
C	-3.212939	-1.653330	2.343898
C	-2.734569	-2.479878	1.156693
C	-3.168579	-1.837795	-0.153678
C	-4.647578	0.710151	0.750754
C	-1.809748	-0.122105	-1.191817
C	-1.268132	1.298474	-1.206379
C	3.405830	2.189854	0.223412
C	1.630406	-2.061435	-1.297906
C	4.229009	2.384746	1.476971
C	0.899425	-3.291561	-0.810911
C	3.398325	2.456272	2.750221
C	1.279528	-3.724504	0.597105
H	-2.632255	1.357792	0.776327
H	-1.663679	-0.164711	2.273648
H	-3.152231	0.409670	3.006958
H	-2.833711	-2.069320	3.279355
H	-4.304536	-1.702531	2.410884
H	-3.126578	-3.498035	1.209028
H	-1.642934	-2.556905	1.171620
H	-4.260021	-1.860903	-0.236709
H	-2.776563	-2.380012	-1.009098
H	-5.270498	-0.176240	0.867754
H	-4.886767	1.157143	-0.214462
H	-4.939249	1.415783	1.529140
H	-2.026682	2.066679	-1.055513
H	-0.801115	1.473149	-2.175821
H	2.680520	3.004287	0.115949
H	4.036819	2.190460	-0.668434
H	1.311997	-1.798455	-2.307193
H	2.711389	-2.228465	-1.310203
H	4.792426	3.312717	1.346628
H	4.971042	1.585949	1.551374
H	1.125722	-4.092901	-1.519630
H	-0.175200	-3.114059	-0.885209
H	2.660075	3.258515	2.696834
H	2.863655	1.525221	2.932838
H	4.030765	2.649447	3.616369
H	0.766639	-4.646131	0.872297
H	1.016186	-2.967347	1.334924
H	2.352118	-3.907711	0.682207

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	2.096586
S1	C15	1.823094
S2	P3	1.917288
P3	O6	1.591574
P3	O5	1.604257
O4	C14	1.216051
O5	C16	1.432424
O6	C17	1.436589
N7	C12	1.454789
N7	C14	1.356773
N7	C8	1.459520
C8	C13	1.526482
C8	H22	1.087967
C8	C9	1.532206
C9	C10	1.523986
C9	H24	1.092737
C9	H23	1.093621
C10	H26	1.094757
C10	H25	1.091761
C10	C11	1.523639
C11	H28	1.094451
C11	C12	1.522402
C11	H27	1.092270
C12	H29	1.094840
C12	H30	1.086011
C13	H31	1.089682
C13	H33	1.090355
C13	H32	1.090255
C14	C15	1.520396
C15	H35	1.090153
C15	H34	1.090091
C16	C18	1.512289
C16	H37	1.092491
C16	H36	1.095867
C17	H39	1.093880
C17	C19	1.511525
C17	H38	1.090506
C18	C20	1.521945
C18	H41	1.092806
C18	H40	1.093416
C19	H43	1.091717
C19	H42	1.093453
C19	C21	1.521324
C20	H46	1.089729
C20	H44	1.091539
C20	H45	1.089072
C21	H49	1.091447
C21	H48	1.089501
C21	H47	1.090038

Total SCF energy

	Value	Units
Total Energy	-1968.76092926	Eh
Nuclear Repulsion	2466.04624160	Eh
Electronic Energy	-4434.80717085	Eh
One Electron Energy	-7611.58940589	Eh
Two Electron Energy	3176.78223504	Eh
Potential Energy	-3931.58510841	Eh
Kinetic Energy	1962.82417915	Eh
Virial Ratio	2.00302460
Dispersion correction	-0.027685339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.06784	10.23355	-0.83429
y	-11.09862	11.22334	0.12472
z	21.80958	-20.30251	1.50706
μ [Debye]			4.38991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.76092926	Eh
Final Single Point Energy	-1968.7886146
Nuclear Repulsion	2466.0462416	Eh
Dispersion correction	-0.027685339	Eh

Report data

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