piperophos_CONF1706_water

Title:	piperophos_CONF1706_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366724
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_CONF1706_water
S	0.076568	1.275078	0.563977
S	2.091791	1.656769	-2.161455
P	1.605293	0.544076	-0.671849
O	-1.645089	-0.066059	-2.246156
O	2.718274	0.254257	0.439598
O	1.169885	-0.909691	-1.152802
N	-2.819891	-0.179535	-0.313842
C	-3.190346	0.337935	1.008455
C	-2.973969	-0.745947	2.065370
C	-3.682666	-2.048599	1.722769
C	-3.271707	-2.514163	0.333580
C	-3.488264	-1.419301	-0.700537
C	-4.606807	0.899114	1.007592
C	-1.926470	0.389819	-1.137728
C	-1.208870	1.643917	-0.677554
C	3.778556	1.174404	0.777349
C	0.733575	-1.978065	-0.282907
C	3.333766	2.233106	1.760201
C	1.852483	-2.947630	0.026350
C	2.814501	1.671424	3.074012
C	2.530714	-3.520456	-1.207925
H	-2.526503	1.160351	1.261400
H	-1.899312	-0.931587	2.157080
H	-3.309565	-0.360104	3.030247
H	-3.440228	-2.809679	2.466790
H	-4.767306	-1.912513	1.760958
H	-3.844638	-3.393234	0.031795
H	-2.217689	-2.808093	0.336201
H	-4.558078	-1.225110	-0.817492
H	-3.119325	-1.733253	-1.672063
H	-4.827805	1.330648	1.984197
H	-5.365622	0.144175	0.802942
H	-4.708386	1.690665	0.264335
H	-1.866497	2.384179	-0.223148
H	-0.739515	2.117092	-1.539740
H	4.169763	1.625340	-0.136582
H	4.560885	0.549949	1.208172
H	0.305631	-1.570702	0.636252
H	-0.068215	-2.475951	-0.829303
H	2.587353	2.883259	1.296649
H	4.206953	2.862930	1.947667
H	1.397758	-3.754702	0.607008
H	2.589214	-2.480092	0.682478
H	3.572545	1.060337	3.567239
H	2.541408	2.474417	3.758466
H	1.929022	1.049604	2.936636
H	1.807829	-3.986900	-1.879917
H	3.258724	-4.281970	-0.928248
H	3.064280	-2.754837	-1.771476

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	2.097291
S1	C15	1.824772
S2	P3	1.921898
P3	O6	1.591959
P3	O5	1.599386
O4	C14	1.231102
O5	C16	1.443934
O6	C17	1.445167
N7	C14	1.342070
N7	C8	1.467475
N7	C12	1.460574
C8	C13	1.523576
C8	H22	1.086755
C8	C9	1.529277
C9	C10	1.522015
C9	H24	1.092011
C9	H23	1.094422
C10	H26	1.093811
C10	H25	1.091598
C10	C11	1.521671
C11	H28	1.094237
C11	C12	1.521518
C11	H27	1.091829
C12	H29	1.093568
C12	H30	1.085608
C13	H33	1.090551
C13	H31	1.090330
C13	H32	1.089777
C14	C15	1.516401
C15	H35	1.089749
C15	H34	1.089470
C16	H37	1.089767
C16	C18	1.511518
C16	H36	1.091630
C17	H39	1.090553
C17	C19	1.512498
C17	H38	1.092673
C18	C20	1.520270
C18	H41	1.092830
C18	H40	1.093029
C19	H43	1.091727
C19	H42	1.093299
C19	C21	1.520382
C20	H44	1.091481
C20	H45	1.089888
C20	H46	1.090690
C21	H49	1.090163
C21	H48	1.090010
C21	H47	1.091653

Solvation input


CPCM Dielectric	-0.04426051Eh
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	-1968.77526708	Eh
Nuclear Repulsion	2476.42038365	Eh
Electronic Energy	-4445.19565074	Eh
One Electron Energy	-7632.76652980	Eh
Two Electron Energy	3187.57087906	Eh
Potential Energy	-3931.55118125	Eh
Kinetic Energy	1962.77591416	Eh
Virial Ratio	2.00305657
Dispersion correction	-0.028512311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.51213	10.03429	-1.47784
y	-14.76007	14.15437	-0.60570
z	20.91595	-16.98885	3.92710
μ [Debye]			10.77585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77526708	Eh
Final Single Point Energy	-1968.80377939
CPCM Dielectric	-0.04426051	Eh
Nuclear Repulsion	2476.42038365	Eh
Dispersion correction	-0.028512311	Eh

Report data

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