piperophos_CONF1134_octanol

Title:	piperophos_CONF1134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366874
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_CONF1134_octanol
S	-0.354432	-1.763161	0.121317
S	2.031566	-0.576435	-2.021922
P	1.299034	-0.544956	-0.242632
O	-1.432417	0.965401	-2.035991
O	0.798964	0.866095	0.312062
O	2.252250	-1.036156	0.943699
N	-2.705413	0.600411	-0.205564
C	-3.309922	-0.270821	0.804311
C	-4.834862	-0.169946	0.709496
C	-5.334609	1.268333	0.778643
C	-4.622765	2.128984	-0.257017
C	-3.112975	1.997918	-0.127191
C	-2.779947	0.041224	2.199788
C	-1.874931	0.201802	-1.184489
C	-1.449167	-1.257546	-1.246094
C	1.344201	2.119431	-0.144952
C	3.077078	-2.212404	0.825548
C	2.699607	2.411517	0.461949
C	4.536007	-1.830668	0.717114
C	3.182778	3.794711	0.053669
C	5.420006	-3.068104	0.708228
H	-3.042901	-1.300569	0.579181
H	-5.152795	-0.618513	-0.236608
H	-5.277427	-0.772403	1.506359
H	-6.414539	1.293023	0.618547
H	-5.163328	1.680379	1.777417
H	-4.898733	3.179677	-0.143344
H	-4.924207	1.828526	-1.265224
H	-2.781399	2.412397	0.829408
H	-2.606811	2.559868	-0.906283
H	-3.098363	1.015044	2.571803
H	-1.690280	0.015644	2.215760
H	-3.141511	-0.709113	2.904051
H	-0.926686	-1.417219	-2.188073
H	-2.291995	-1.949788	-1.220728
H	0.610279	2.866636	0.157505
H	1.393974	2.121255	-1.236359
H	2.891740	-2.803192	1.723923
H	2.773398	-2.815775	-0.034654
H	3.423617	1.660555	0.134584
H	2.636108	2.342798	1.550570
H	4.806016	-1.186371	1.557621
H	4.692615	-1.252100	-0.196335
H	3.273295	3.883223	-1.030387
H	2.498755	4.574092	0.394035
H	4.162027	4.007290	0.482426
H	5.302463	-3.650564	1.623920
H	6.471641	-2.793103	0.627203
H	5.186098	-3.722621	-0.133353

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	2.085769
S1	C15	1.823158
S2	P3	1.924439
P3	O5	1.596503
P3	O6	1.599150
O4	C14	1.226360
O5	C16	1.441179
O6	C17	1.441478
N7	C12	1.457832
N7	C14	1.344204
N7	C8	1.464351
C8	C9	1.531211
C8	C13	1.524992
C8	H22	1.087366
C9	H24	1.092616
C9	H23	1.094261
C9	C10	1.524196
C10	H26	1.093923
C10	H25	1.092012
C10	C11	1.523166
C11	C12	1.521019
C11	H27	1.092262
C11	H28	1.094360
C12	H29	1.093991
C12	H30	1.085806
C13	H33	1.090743
C13	H32	1.090084
C13	H31	1.090004
C14	C15	1.521436
C15	H34	1.088947
C15	H35	1.090964
C16	H36	1.090155
C16	H37	1.092543
C16	C18	1.513528
C17	C19	1.511937
C17	H38	1.091081
C17	H39	1.093721
C18	H41	1.092634
C18	C20	1.520977
C18	H40	1.093299
C19	H42	1.092921
C19	H43	1.092546
C19	C21	1.520783
C20	H44	1.091423
C20	H46	1.089932
C20	H45	1.091408
C21	H49	1.091496
C21	H48	1.090012
C21	H47	1.091590

Solvation input


CPCM Dielectric	-0.02963416Eh
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	-1968.78784764	Eh
Nuclear Repulsion	2432.03968105	Eh
Electronic Energy	-4400.82752869	Eh
One Electron Energy	-7544.50045904	Eh
Two Electron Energy	3143.67293034	Eh
Potential Energy	-3931.56928715	Eh
Kinetic Energy	1962.78143951	Eh
Virial Ratio	2.00306015
Dispersion correction	-0.026652608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.11655	0.90707	-1.20948
y	10.25149	-10.67657	-0.42508
z	13.53230	-11.30777	2.22452
μ [Debye]			6.52606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78784764	Eh
Final Single Point Energy	-1968.81450025
CPCM Dielectric	-0.02963416	Eh
Nuclear Repulsion	2432.03968105	Eh
Dispersion correction	-0.026652608	Eh

Report data

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