piperophos_CONF514_octanol

Title:	piperophos_CONF514_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366809
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_CONF514_octanol
S	-0.081506	-1.645501	0.217710
S	2.132891	-0.424280	-2.097347
P	1.425549	-0.307190	-0.310978
O	-1.570728	0.719437	-2.193107
O	0.775359	1.092297	0.107863
O	2.439610	-0.582802	0.898657
N	-2.585488	0.501767	-0.186084
C	-3.043520	-0.294704	0.954484
C	-4.574930	-0.313970	0.968060
C	-5.180957	1.083127	0.924904
C	-4.614292	1.876894	-0.245176
C	-3.093672	1.867501	-0.220250
C	-2.442554	0.201275	2.264331
C	-1.835479	0.045169	-1.203020
C	-1.272525	-1.366723	-1.134040
C	1.115812	2.338995	-0.533495
C	3.621120	-1.397212	0.770475
C	2.474122	2.859143	-0.121552
C	3.314235	-2.878824	0.758976
C	2.626868	3.089682	1.372791
C	4.600623	-3.690482	0.735305
H	-2.712569	-1.320870	0.814594
H	-4.920425	-0.885288	0.101002
H	-4.912867	-0.854834	1.855137
H	-6.267869	1.011653	0.846007
H	-4.976354	1.613274	1.859707
H	-4.964872	2.911005	-0.217522
H	-4.959439	1.448761	-1.191303
H	-2.728052	2.402367	0.661146
H	-2.686909	2.375688	-1.089660
H	-2.808812	1.184705	2.558072
H	-1.356238	0.253105	2.196110
H	-2.693962	-0.492853	3.067183
H	-0.782437	-1.580376	-2.082414
H	-2.049598	-2.120713	-0.995715
H	0.325699	3.025073	-0.228215
H	1.056487	2.216813	-1.616598
H	4.168641	-1.103657	-0.128446
H	4.231473	-1.135644	1.635418
H	2.615119	3.802498	-0.656584
H	3.255750	2.187364	-0.487003
H	2.708625	-3.128387	-0.116136
H	2.725174	-3.138383	1.642149
H	1.865627	3.775114	1.749696
H	2.549790	2.162897	1.941435
H	3.600220	3.526323	1.596763
H	4.384264	-4.758712	0.732437
H	5.222032	-3.483141	1.608292
H	5.194716	-3.473818	-0.154193

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	2.083699
S1	C15	1.823039
S2	P3	1.924878
P3	O5	1.598981
P3	O6	1.602342
O4	C14	1.226786
O5	C16	1.442742
O6	C17	1.440715
N7	C12	1.457617
N7	C8	1.464601
N7	C14	1.343560
C8	C9	1.531591
C8	C13	1.524091
C8	H22	1.087251
C9	H24	1.092539
C9	H23	1.094331
C9	C10	1.523487
C10	H26	1.093972
C10	H25	1.092113
C10	C11	1.523241
C11	H27	1.092271
C11	C12	1.520853
C11	H28	1.094340
C12	H30	1.086087
C12	H29	1.093901
C13	H33	1.090684
C13	H32	1.089689
C13	H31	1.089754
C14	C15	1.521550
C15	H34	1.088691
C15	H35	1.091548
C16	C18	1.511707
C16	H36	1.090036
C16	H37	1.091586
C17	C19	1.513104
C17	H39	1.090447
C17	H38	1.092709
C18	C20	1.519717
C18	H40	1.093644
C18	H41	1.093519
C19	H43	1.092867
C19	H42	1.093099
C19	C21	1.521231
C20	H45	1.090058
C20	H46	1.090061
C20	H44	1.091495
C21	H47	1.089924
C21	H49	1.091374
C21	H48	1.091442

Solvation input


CPCM Dielectric	-0.02894679Eh
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	-1968.78680998	Eh
Nuclear Repulsion	2465.53497147	Eh
Electronic Energy	-4434.32178145	Eh
One Electron Energy	-7611.39816909	Eh
Two Electron Energy	3177.07638764	Eh
Potential Energy	-3931.57269518	Eh
Kinetic Energy	1962.78588520	Eh
Virial Ratio	2.00305735
Dispersion correction	-0.027905277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.59886	4.63171	-0.96715
y	6.49571	-6.74126	-0.24555
z	16.08569	-13.77179	2.31390
μ [Debye]			6.40503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78680998	Eh
Final Single Point Energy	-1968.81471526
CPCM Dielectric	-0.02894679	Eh
Nuclear Repulsion	2465.53497147	Eh
Dispersion correction	-0.027905277	Eh

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