piperophos_CONF1354_water

Title:	piperophos_CONF1354_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366765
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_CONF1354_water
S	-0.285041	-1.746033	-0.367077
S	2.009780	-0.035218	-2.224782
P	1.361217	-0.461229	-0.463768
O	-1.462249	1.382212	-1.866375
O	0.945538	0.756788	0.477615
O	2.350117	-1.250536	0.515800
N	-2.661952	0.607915	-0.115633
C	-3.211200	-0.472237	0.710044
C	-4.740276	-0.394419	0.694283
C	-5.263281	0.980774	1.088731
C	-4.616409	2.058223	0.229527
C	-3.100243	1.947473	0.265874
C	-2.633446	-0.447040	2.120366
C	-1.856533	0.442969	-1.175295
C	-1.409261	-0.957156	-1.563648
C	1.132801	2.156614	0.175561
C	3.119749	-2.384142	0.066868
C	2.298161	2.740913	0.939750
C	4.122116	-2.742140	1.137926
C	3.659419	2.203114	0.528278
C	5.133200	-1.643687	1.425606
H	-2.936740	-1.424709	0.263987
H	-5.091626	-0.640584	-0.311827
H	-5.133579	-1.164649	1.361077
H	-6.349169	1.009052	0.981165
H	-5.052970	1.177674	2.143818
H	-4.901933	3.053890	0.574695
H	-4.959686	1.969166	-0.805211
H	-2.733853	2.164757	1.272932
H	-2.644835	2.675317	-0.398262
H	-2.931326	0.433832	2.688476
H	-1.544478	-0.480269	2.094873
H	-2.981340	-1.322597	2.668991
H	-0.903500	-0.895806	-2.525595
H	-2.245850	-1.647450	-1.679784
H	0.200681	2.641479	0.464340
H	1.267148	2.289568	-0.899614
H	2.446572	-3.222383	-0.127706
H	3.627129	-2.129141	-0.866746
H	2.141370	2.604011	2.012538
H	2.262674	3.819253	0.762859
H	4.638362	-3.638514	0.786355
H	3.598539	-3.030110	2.052766
H	3.826287	2.320164	-0.543199
H	4.454252	2.738715	1.047638
H	3.776869	1.146717	0.770621
H	4.667841	-0.764480	1.871769
H	5.642836	-1.325517	0.514382
H	5.894251	-1.994052	2.122971

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	2.090511
S1	C15	1.821532
S2	P3	1.924393
P3	O6	1.600151
P3	O5	1.594540
O4	C14	1.230946
O5	C16	1.444236
O6	C17	1.441852
N7	C14	1.341190
N7	C12	1.460158
N7	C8	1.466337
C8	C13	1.524284
C8	C9	1.531136
C8	H22	1.086967
C9	H23	1.093756
C9	H24	1.092042
C9	C10	1.523246
C10	H26	1.093713
C10	H25	1.091569
C10	C11	1.522357
C11	C12	1.520640
C11	H28	1.093825
C11	H27	1.091796
C12	H29	1.093444
C12	H30	1.085463
C13	H31	1.089687
C13	H32	1.089773
C13	H33	1.090238
C14	C15	1.520270
C15	H35	1.090814
C15	H34	1.088531
C16	H37	1.091663
C16	H36	1.089649
C16	C18	1.511110
C17	H39	1.092747
C17	H38	1.092554
C17	C19	1.509989
C18	C20	1.520382
C18	H41	1.093328
C18	H40	1.092794
C19	H42	1.092519
C19	H43	1.092699
C19	C21	1.520411
C20	H45	1.090121
C20	H46	1.090183
C20	H44	1.090692
C21	H47	1.090241
C21	H49	1.090079
C21	H48	1.091462

Solvation input


CPCM Dielectric	-0.03601650Eh
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	-1968.77472788	Eh
Nuclear Repulsion	2456.23382770	Eh
Electronic Energy	-4425.00855559	Eh
One Electron Energy	-7592.98000950	Eh
Two Electron Energy	3167.97145391	Eh
Potential Energy	-3931.56036809	Eh
Kinetic Energy	1962.78564020	Eh
Virial Ratio	2.00305132
Dispersion correction	-0.028077911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.03070	1.53320	-1.49750
y	6.47447	-7.50545	-1.03098
z	18.70515	-16.48350	2.22165
μ [Debye]			7.29685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77472788	Eh
Final Single Point Energy	-1968.8028058
CPCM Dielectric	-0.0360165	Eh
Nuclear Repulsion	2456.2338277	Eh
Dispersion correction	-0.028077911	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License