piperophos_CONF1708_water

Title:	piperophos_CONF1708_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366723
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_CONF1708_water
S	0.030090	1.198626	0.691628
S	2.069737	1.851782	-1.983644
P	1.566665	0.607647	-0.609091
O	-1.714314	0.075487	-2.195341
O	2.669062	0.226353	0.487184
O	1.154630	-0.797250	-1.235374
N	-2.857505	-0.222640	-0.264916
C	-3.211140	0.162828	1.105633
C	-2.926879	-1.000855	2.056266
C	-3.594766	-2.295549	1.615147
C	-3.206908	-2.620481	0.180259
C	-3.494982	-1.446567	-0.743560
C	-4.647759	0.664264	1.188868
C	-1.985539	0.430805	-1.048558
C	-1.278361	1.652679	-0.495000
C	3.753234	1.103193	0.859179
C	0.697216	-1.940271	-0.484532
C	3.306069	2.247868	1.742237
C	1.781784	-2.986131	-0.352686
C	4.503432	3.069904	2.194612
C	1.218989	-4.240707	0.298275
H	-2.573730	0.987275	1.413625
H	-1.844006	-1.150785	2.106873
H	-3.252157	-0.716583	3.058952
H	-3.304060	-3.109235	2.282001
H	-4.682123	-2.205671	1.691630
H	-3.756328	-3.490488	-0.184273
H	-2.143265	-2.873103	0.130488
H	-4.574262	-1.283384	-0.808215
H	-3.148932	-1.655174	-1.750913
H	-4.857132	1.002975	2.203804
H	-5.383531	-0.099843	0.939982
H	-4.800211	1.510364	0.518577
H	-1.938538	2.341033	0.031580
H	-0.830974	2.204515	-1.321309
H	4.244013	1.474108	-0.043211
H	4.458474	0.461846	1.386503
H	0.325241	-1.633286	0.496512
H	-0.148890	-2.335853	-1.047271
H	2.771928	1.854718	2.610166
H	2.607932	2.888734	1.198196
H	2.610946	-2.595815	0.240510
H	2.176651	-3.227097	-1.342246
H	5.031333	3.506118	1.345719
H	4.188158	3.887463	2.841741
H	5.216975	2.462675	2.753412
H	0.840007	-4.036506	1.300855
H	1.985617	-5.009931	0.385915
H	0.398667	-4.657897	-0.288249

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	2.098139
S1	C15	1.823813
S2	P3	1.921028
P3	O6	1.592400
P3	O5	1.600776
O4	C14	1.230823
O5	C16	1.443142
O6	C17	1.442043
N7	C14	1.342166
N7	C8	1.466986
N7	C12	1.460642
C8	C13	1.523890
C8	H22	1.086675
C8	C9	1.529270
C9	C10	1.522134
C9	H24	1.091785
C9	H23	1.094374
C10	H26	1.093743
C10	H25	1.091462
C10	C11	1.521486
C11	H28	1.094363
C11	C12	1.521349
C11	H27	1.091631
C12	H29	1.093460
C12	H30	1.085370
C13	H33	1.090145
C13	H31	1.090256
C13	H32	1.089571
C14	C15	1.516411
C15	H35	1.089709
C15	H34	1.089473
C16	H36	1.092131
C16	C18	1.513284
C16	H37	1.089385
C17	H39	1.090438
C17	C19	1.512446
C17	H38	1.093185
C18	H40	1.092325
C18	C20	1.521205
C18	H41	1.092742
C19	C21	1.521331
C19	H42	1.091667
C19	H43	1.092343
C20	H44	1.090679
C20	H45	1.089301
C20	H46	1.090930
C21	H48	1.089543
C21	H47	1.091097
C21	H49	1.091323

Solvation input


CPCM Dielectric	-0.04364654Eh
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	-1968.77533857	Eh
Nuclear Repulsion	2452.82367514	Eh
Electronic Energy	-4421.59901372	Eh
One Electron Energy	-7585.39193531	Eh
Two Electron Energy	3163.79292160	Eh
Potential Energy	-3931.55616560	Eh
Kinetic Energy	1962.78082703	Eh
Virial Ratio	2.00305409
Dispersion correction	-0.027850516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.46614	8.99743	-1.46870
y	-15.43035	14.45362	-0.97673
z	20.69276	-16.89136	3.80140
μ [Debye]			10.65184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77533857	Eh
Final Single Point Energy	-1968.80318909
CPCM Dielectric	-0.04364654	Eh
Nuclear Repulsion	2452.82367514	Eh
Dispersion correction	-0.027850516	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License