piperophos_CONF1560_octanol

Title:	piperophos_CONF1560_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366852
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_CONF1560_octanol
S	0.142133	0.441908	1.390028
S	0.896443	-1.347834	-1.429887
P	1.551448	-0.482986	0.168318
O	-2.941254	-0.339738	2.901754
O	2.574419	0.730114	-0.027993
O	2.297653	-1.432677	1.212313
N	-3.088068	0.202623	0.708909
C	-2.571823	0.168612	-0.662576
C	-2.640055	1.568749	-1.273630
C	-4.020407	2.200724	-1.158806
C	-4.479593	2.182777	0.291815
C	-4.420728	0.775075	0.862164
C	-3.281821	-0.889181	-1.497707
C	-2.459891	-0.322463	1.775057
C	-1.072400	-0.914139	1.574829
C	2.660819	1.504499	-1.240338
C	3.118517	-2.544633	0.798646
C	1.514101	2.478663	-1.396955
C	4.409225	-2.117538	0.132290
C	1.702694	3.325598	-2.646493
C	5.280791	-3.329338	-0.164452
H	-1.520388	-0.103296	-0.631099
H	-1.910448	2.202723	-0.760375
H	-2.323402	1.508071	-2.317230
H	-3.993495	3.223927	-1.539560
H	-4.740155	1.659085	-1.780326
H	-5.501951	2.556334	0.383156
H	-3.843984	2.841224	0.891948
H	-5.147495	0.135750	0.351119
H	-4.685961	0.774832	1.915256
H	-2.810417	-0.958555	-2.478894
H	-4.338795	-0.673632	-1.655602
H	-3.205882	-1.870052	-1.025916
H	-1.019198	-1.573965	0.707030
H	-0.821197	-1.494154	2.459522
H	2.721189	0.830609	-2.098179
H	3.610707	2.033332	-1.161780
H	3.322401	-3.090932	1.719642
H	2.536766	-3.197154	0.142902
H	1.451433	3.119660	-0.514295
H	0.568968	1.933912	-1.466725
H	4.944737	-1.420328	0.780744
H	4.194799	-1.589986	-0.800869
H	1.748645	2.707412	-3.544685
H	0.874200	4.022615	-2.770077
H	2.621684	3.912120	-2.599233
H	6.205569	-3.030051	-0.657477
H	4.772967	-4.035816	-0.823058
H	5.552672	-3.862375	0.748274

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	2.081868
S1	C15	1.829783
S2	P3	1.931645
P3	O5	1.598943
P3	O6	1.596452
O4	C14	1.225339
O5	C16	1.441151
O6	C17	1.442700
N7	C12	1.458482
N7	C14	1.344244
N7	C8	1.465823
C8	H22	1.086481
C8	C13	1.523308
C8	C9	1.529191
C9	H23	1.094386
C9	H24	1.092269
C9	C10	1.522481
C10	H25	1.092082
C10	H26	1.094393
C10	C11	1.521669
C11	H28	1.094400
C11	C12	1.519996
C11	H27	1.092293
C12	H30	1.085979
C12	H29	1.094575
C13	H31	1.090762
C13	H32	1.090223
C13	H33	1.091083
C14	C15	1.521612
C15	H35	1.087291
C15	H34	1.091456
C16	H37	1.090011
C16	C18	1.512774
C16	H36	1.092549
C17	H39	1.092803
C17	H38	1.090066
C17	C19	1.514057
C18	H41	1.093114
C18	H40	1.092654
C18	C20	1.521253
C19	H43	1.093195
C19	C21	1.521888
C19	H42	1.092414
C20	H44	1.091336
C20	H45	1.089728
C20	H46	1.091231
C21	H48	1.091219
C21	H47	1.089890
C21	H49	1.091383

Solvation input


CPCM Dielectric	-0.02561991Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.78688012	Eh
Nuclear Repulsion	2424.63006848	Eh
Electronic Energy	-4393.41694860	Eh
One Electron Energy	-7528.30089471	Eh
Two Electron Energy	3134.88394611	Eh
Potential Energy	-3931.57045759	Eh
Kinetic Energy	1962.78357748	Eh
Virial Ratio	2.00305857
Dispersion correction	-0.026908631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.59650	2.55779	0.96129
y	6.75229	-6.35586	0.39642
z	-17.84140	15.70104	-2.14037
μ [Debye]			6.04841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78688012	Eh
Final Single Point Energy	-1968.81378875
CPCM Dielectric	-0.02561991	Eh
Nuclear Repulsion	2424.63006848	Eh
Dispersion correction	-0.026908631	Eh

Report data

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