piperophos_CONF1722_water

Title:	piperophos_CONF1722_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366720
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_CONF1722_water
S	-0.375230	1.731159	-1.148906
S	2.339504	0.534158	-2.535382
P	1.260893	0.464644	-0.944536
O	-0.637438	0.217879	2.202937
O	1.953663	0.856563	0.444013
O	0.612268	-0.941802	-0.560801
N	-2.269843	-0.327972	0.737591
C	-3.182542	-0.017637	-0.366987
C	-4.625749	-0.157862	0.125398
C	-4.898978	-1.512908	0.765863
C	-3.880164	-1.799817	1.861090
C	-2.461764	-1.644629	1.335162
C	-2.901512	-0.871366	-1.598521
C	-1.326086	0.491525	1.219399
C	-1.074310	1.825208	0.538524
C	2.670997	2.097261	0.605732
C	1.244691	-2.212076	-0.827698
C	4.022434	1.820917	1.220493
C	2.319689	-2.554145	0.177498
C	4.942332	0.992743	0.338117
C	1.836229	-2.579068	1.618095
H	-3.039647	1.022086	-0.650854
H	-4.825997	0.634532	0.851888
H	-5.297824	0.012949	-0.718168
H	-5.911672	-1.531972	1.172769
H	-4.855954	-2.302981	0.010910
H	-4.003059	-2.812188	2.249581
H	-4.029811	-1.115825	2.700948
H	-2.256246	-2.407376	0.578502
H	-1.734854	-1.787884	2.128955
H	-1.866581	-0.769474	-1.921037
H	-3.538174	-0.538164	-2.418557
H	-3.102484	-1.930316	-1.439299
H	-0.396974	2.399668	1.166216
H	-1.985652	2.414877	0.426210
H	2.067130	2.736247	1.250540
H	2.786568	2.601382	-0.357327
H	0.430799	-2.934252	-0.784091
H	1.640393	-2.209711	-1.844391
H	3.890175	1.339489	2.192438
H	4.477410	2.793837	1.420200
H	3.167018	-1.872446	0.069557
H	2.692466	-3.541991	-0.103962
H	4.554315	-0.012026	0.171204
H	5.081278	1.458446	-0.638419
H	5.924800	0.888901	0.797734
H	1.559083	-1.589659	1.976788
H	2.616469	-2.954594	2.279113
H	0.967862	-3.229433	1.733764

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	2.079117
S1	C15	1.828928
S2	P3	1.923285
P3	O5	1.600500
P3	O6	1.595637
O4	C14	1.231448
O5	C16	1.442239
O6	C17	1.443880
N7	C14	1.339549
N7	C8	1.466090
N7	C12	1.458599
C8	H22	1.087209
C8	C9	1.531324
C8	C13	1.524633
C9	H24	1.092000
C9	H23	1.093515
C9	C10	1.523483
C10	H25	1.091552
C10	H26	1.093627
C10	C11	1.523096
C11	C12	1.520704
C11	H28	1.093435
C11	H27	1.091294
C12	H30	1.085830
C12	H29	1.093872
C13	H32	1.090331
C13	H31	1.088798
C13	H33	1.089549
C14	C15	1.518451
C15	H34	1.087559
C15	H35	1.091269
C16	C18	1.510192
C16	H36	1.090292
C16	H37	1.093150
C17	H39	1.090986
C17	H38	1.088972
C17	C19	1.510977
C18	H41	1.092456
C18	H40	1.092677
C18	C20	1.520089
C19	C21	1.519761
C19	H42	1.092855
C19	H43	1.092713
C20	H45	1.090783
C20	H46	1.089621
C20	H44	1.089944
C21	H48	1.089376
C21	H47	1.088302
C21	H49	1.091062

Solvation input


CPCM Dielectric	-0.03889557Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.77470482	Eh
Nuclear Repulsion	2511.25972743	Eh
Electronic Energy	-4480.03443225	Eh
One Electron Energy	-7703.08734555	Eh
Two Electron Energy	3223.05291330	Eh
Potential Energy	-3931.58297616	Eh
Kinetic Energy	1962.80827134	Eh
Virial Ratio	2.00303974
Dispersion correction	-0.030657660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.43688	4.55343	-1.88345
y	-14.46470	14.22166	-0.24304
z	13.03172	-12.76085	0.27087
μ [Debye]			4.87590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77470482	Eh
Final Single Point Energy	-1968.80536248
CPCM Dielectric	-0.03889557	Eh
Nuclear Repulsion	2511.25972743	Eh
Dispersion correction	-0.030657660	Eh

Report data

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