piperophos_CONF1870_water

Title:	piperophos_CONF1870_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366698
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_CONF1870_water
S	0.154046	-1.473925	-0.002902
S	2.256851	-0.497574	-2.506138
P	1.831909	-0.383832	-0.635443
O	-1.153160	1.299945	-1.800135
O	1.615814	1.125881	-0.176427
O	2.914160	-0.928675	0.409880
N	-2.481072	0.634191	-0.093860
C	-3.010979	-0.381968	0.822584
C	-4.539007	-0.397139	0.736731
C	-5.149723	0.979748	0.963198
C	-4.524971	1.995007	0.016612
C	-3.007473	1.979362	0.118883
C	-2.506879	-0.172501	2.246192
C	-1.584315	0.410341	-1.066685
C	-1.060806	-0.997191	-1.273418
C	1.330322	1.531590	1.179679
C	3.793738	-2.039046	0.124029
C	0.753507	2.926985	1.152937
C	3.137314	-3.378630	0.368956
C	1.682118	3.967742	0.547594
C	2.638938	-3.566571	1.792920
H	-2.665225	-1.359913	0.498180
H	-4.830211	-0.766432	-0.250712
H	-4.920213	-1.115917	1.465187
H	-6.230293	0.935532	0.815552
H	-4.992807	1.297441	1.997678
H	-4.878357	3.003235	0.241184
H	-4.820768	1.776870	-1.013434
H	-2.696280	2.331994	1.106180
H	-2.567266	2.653860	-0.608712
H	-2.844326	-0.998806	2.872566
H	-2.870953	0.750203	2.696907
H	-1.417304	-0.156936	2.278057
H	-0.580375	-1.049203	-2.249974
H	-1.834217	-1.764356	-1.254776
H	2.258354	1.504454	1.754543
H	0.622119	0.835021	1.635208
H	4.151029	-1.960104	-0.905099
H	4.645051	-1.897891	0.790160
H	0.529429	3.187847	2.190028
H	-0.203406	2.919923	0.625806
H	3.892841	-4.134315	0.139042
H	2.326650	-3.536137	-0.347100
H	1.864725	3.785497	-0.511553
H	1.252375	4.965345	0.634746
H	2.648058	3.980497	1.055038
H	1.846035	-2.863165	2.049692
H	3.447250	-3.429628	2.513498
H	2.236936	-4.569869	1.934019

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	2.098484
S1	C15	1.821360
S2	P3	1.921721
P3	O5	1.592679
P3	O6	1.600257
O4	C14	1.230950
O5	C16	1.443998
O6	C17	1.445092
N7	C12	1.460083
N7	C14	1.341891
N7	C8	1.467396
C8	C9	1.530513
C8	C13	1.524681
C8	H22	1.086812
C9	H24	1.092066
C9	H23	1.093719
C9	C10	1.523181
C10	H26	1.093481
C10	H25	1.091506
C10	C11	1.522199
C11	H27	1.091713
C11	C12	1.521021
C11	H28	1.093652
C12	H30	1.085414
C12	H29	1.093593
C13	H31	1.090410
C13	H33	1.090152
C13	H32	1.089530
C14	C15	1.515898
C15	H34	1.089578
C15	H35	1.089520
C16	C18	1.510152
C16	H36	1.091993
C16	H37	1.092825
C17	H38	1.092242
C17	C19	1.511743
C17	H39	1.090133
C18	H41	1.092520
C18	H40	1.092620
C18	C20	1.520504
C19	H43	1.093033
C19	H42	1.093042
C19	C21	1.520320
C20	H46	1.091193
C20	H44	1.090115
C20	H45	1.089718
C21	H48	1.091492
C21	H47	1.090599
C21	H49	1.090010

Solvation input


CPCM Dielectric	-0.04490029Eh
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	-1968.77603911	Eh
Nuclear Repulsion	2466.88147164	Eh
Electronic Energy	-4435.65751076	Eh
One Electron Energy	-7613.91353765	Eh
Two Electron Energy	3178.25602689	Eh
Potential Energy	-3931.56133146	Eh
Kinetic Energy	1962.78529235	Eh
Virial Ratio	2.00305217
Dispersion correction	-0.028345763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.68715	14.78828	-1.89887
y	4.73989	-6.13251	-1.39262
z	22.21188	-18.71862	3.49326
μ [Debye]			10.70817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77603911	Eh
Final Single Point Energy	-1968.80438488
CPCM Dielectric	-0.04490029	Eh
Nuclear Repulsion	2466.88147164	Eh
Dispersion correction	-0.028345763	Eh

Report data

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