piperophos_CONF1015_octanol

Title:	piperophos_CONF1015_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366879
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_CONF1015_octanol
S	-0.337988	1.528365	0.735672
S	1.971225	1.280245	-1.766865
P	1.241969	0.501031	-0.164474
O	-1.659940	0.071449	-2.278808
O	2.197580	0.405246	1.115990
O	0.716537	-1.000777	-0.254307
N	-2.964767	-0.159138	-0.447418
C	-3.482214	0.298228	0.844857
C	-3.181287	-0.753910	1.914116
C	-3.668218	-2.143849	1.525144
C	-3.122675	-2.528397	0.156648
C	-3.455994	-1.463356	-0.876971
C	-4.961509	0.656420	0.755959
C	-2.053938	0.488640	-1.194428
C	-1.463235	1.787656	-0.673511
C	3.024272	1.511988	1.526817
C	0.926676	-1.896035	-1.366625
C	4.474036	1.269141	1.171327
C	1.985708	-2.929837	-1.057568
C	5.349207	2.402357	1.685041
C	3.390675	-2.373221	-0.889892
H	-2.956784	1.206645	1.128136
H	-2.098997	-0.782209	2.070888
H	-3.629459	-0.435468	2.858162
H	-3.355899	-2.869602	2.279028
H	-4.761957	-2.173198	1.505388
H	-3.535754	-3.484287	-0.172858
H	-2.035856	-2.650193	0.208417
H	-4.538495	-1.409323	-1.024340
H	-3.020449	-1.706232	-1.841377
H	-5.291756	1.080709	1.704955
H	-5.600736	-0.200229	0.542546
H	-5.133055	1.405021	-0.018831
H	-2.215319	2.498931	-0.329637
H	-0.910577	2.262818	-1.482765
H	2.894610	1.596483	2.606819
H	2.672093	2.446467	1.080181
H	-0.036169	-2.375138	-1.541364
H	1.185561	-1.324560	-2.260436
H	4.572852	1.181607	0.087021
H	4.801237	0.320340	1.603789
H	1.968999	-3.635555	-1.892953
H	1.694892	-3.501599	-0.172374
H	5.299440	2.485053	2.772349
H	6.392941	2.240835	1.415793
H	5.047757	3.363706	1.264814
H	4.111588	-3.183749	-0.777698
H	3.481384	-1.743255	-0.005199
H	3.693066	-1.781450	-1.755429

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	2.088526
S1	C15	1.821870
S2	P3	1.925265
P3	O5	1.600611
P3	O6	1.593605
O4	C14	1.226851
O5	C16	1.441207
O6	C17	1.443224
N7	C14	1.344340
N7	C8	1.465234
N7	C12	1.458357
C8	C13	1.524637
C8	H22	1.086989
C8	C9	1.529989
C9	H23	1.093952
C9	H24	1.092468
C9	C10	1.523263
C10	H26	1.094311
C10	H25	1.092063
C10	C11	1.522588
C11	H28	1.094847
C11	C12	1.521112
C11	H27	1.092215
C12	H29	1.093822
C12	H30	1.085710
C13	H32	1.089956
C13	H33	1.090931
C13	H31	1.090723
C14	C15	1.519121
C15	H34	1.090776
C15	H35	1.089083
C16	H36	1.091034
C16	H37	1.093967
C16	C18	1.512337
C17	H39	1.092018
C17	H38	1.089561
C17	C19	1.511890
C18	H40	1.092312
C18	C20	1.521185
C18	H41	1.092844
C19	C21	1.520483
C19	H42	1.093703
C19	H43	1.093185
C20	H46	1.091629
C20	H44	1.091583
C20	H45	1.089938
C21	H48	1.089847
C21	H47	1.090531
C21	H49	1.091232

Solvation input


CPCM Dielectric	-0.02850267Eh
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	-1968.78702954	Eh
Nuclear Repulsion	2464.22886553	Eh
Electronic Energy	-4433.01589506	Eh
One Electron Energy	-7608.83849801	Eh
Two Electron Energy	3175.82260294	Eh
Potential Energy	-3931.56215800	Eh
Kinetic Energy	1962.77512846	Eh
Virial Ratio	2.00306296
Dispersion correction	-0.028163638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.88536	0.59823	-1.28713
y	-12.12985	11.74406	-0.38580
z	10.46460	-8.29203	2.17257
μ [Debye]			6.49309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78702954	Eh
Final Single Point Energy	-1968.81519318
CPCM Dielectric	-0.02850267	Eh
Nuclear Repulsion	2464.22886553	Eh
Dispersion correction	-0.028163638	Eh

Report data

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