piperophos_CONF1483_octanol

Title:	piperophos_CONF1483_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366855
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_CONF1483_octanol
S	-0.817250	1.870299	-0.698945
S	1.916175	0.674687	-2.412120
P	1.052504	0.953425	-0.711791
O	-1.375694	-1.565482	-1.808886
O	1.722689	2.025578	0.271267
O	0.811948	-0.359841	0.172637
N	-2.728179	-0.821965	-0.156937
C	-3.495379	0.225674	0.521924
C	-3.028435	0.339784	1.974462
C	-3.052415	-0.998085	2.704460
C	-2.281322	-2.047675	1.914642
C	-2.788357	-2.131935	0.482081
C	-4.995356	-0.017591	0.392747
C	-1.953095	-0.644282	-1.240754
C	-1.761853	0.759138	-1.792363
C	3.130526	2.327186	0.260660
C	1.515242	-1.608024	0.007347
C	3.965662	1.231457	0.887274
C	1.998269	-2.105940	1.351723
C	5.427060	1.646963	0.971922
C	2.674192	-3.461476	1.206093
H	-3.292363	1.177616	0.037390
H	-2.008312	0.734111	1.976132
H	-3.651866	1.074392	2.489598
H	-2.624647	-0.880877	3.702567
H	-4.083645	-1.333765	2.850741
H	-2.371521	-3.030720	2.382217
H	-1.216001	-1.797643	1.901729
H	-3.819587	-2.495364	0.467434
H	-2.199690	-2.837413	-0.096455
H	-5.539636	0.828929	0.813108
H	-5.333457	-0.912850	0.914299
H	-5.284132	-0.109923	-0.655271
H	-2.704924	1.275176	-1.979779
H	-1.244596	0.681157	-2.747750
H	3.220262	3.253896	0.827931
H	3.453367	2.528344	-0.764110
H	0.816382	-2.315077	-0.441312
H	2.351700	-1.485098	-0.684126
H	3.882864	0.315640	0.294996
H	3.582426	1.005844	1.885435
H	1.154485	-2.186297	2.041949
H	2.697715	-1.386073	1.783453
H	5.553611	2.544254	1.580517
H	6.029499	0.857997	1.421938
H	5.843328	1.853975	-0.015471
H	3.033998	-3.822432	2.169596
H	3.532775	-3.411709	0.533856
H	1.987118	-4.211415	0.810043

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	2.082499
S1	C15	1.822777
S2	P3	1.927366
P3	O5	1.601581
P3	O6	1.601483
O4	C14	1.226693
O5	C16	1.439821
O6	C17	1.442187
N7	C14	1.344242
N7	C12	1.458762
N7	C8	1.465263
C8	C13	1.525056
C8	C9	1.530008
C8	H22	1.087282
C9	H23	1.093685
C9	H24	1.092557
C9	C10	1.524259
C10	H25	1.092218
C10	H26	1.094310
C10	C11	1.523166
C11	H28	1.094345
C11	H27	1.092309
C11	C12	1.521977
C12	H29	1.093495
C12	H30	1.085786
C13	H31	1.090660
C13	H33	1.090990
C13	H32	1.089870
C14	C15	1.520011
C15	H34	1.091239
C15	H35	1.089220
C16	H36	1.090248
C16	H37	1.093089
C16	C18	1.513512
C17	H39	1.092203
C17	H38	1.090699
C17	C19	1.512806
C18	C20	1.521675
C18	H41	1.092747
C18	H40	1.093787
C19	C21	1.521696
C19	H42	1.093088
C19	H43	1.092623
C20	H44	1.091574
C20	H45	1.089915
C20	H46	1.091365
C21	H49	1.091483
C21	H47	1.089994
C21	H48	1.091579

Solvation input


CPCM Dielectric	-0.02955137Eh
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	-1968.78560568	Eh
Nuclear Repulsion	2472.74730826	Eh
Electronic Energy	-4441.53291395	Eh
One Electron Energy	-7625.54803437	Eh
Two Electron Energy	3184.01512042	Eh
Potential Energy	-3931.54114726	Eh
Kinetic Energy	1962.75554157	Eh
Virial Ratio	2.00307224
Dispersion correction	-0.028522414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.10610	-1.95142	-0.84532
y	-14.79815	15.00841	0.21027
z	23.20652	-20.73851	2.46802
μ [Debye]			6.65246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78560568	Eh
Final Single Point Energy	-1968.8141281
CPCM Dielectric	-0.02955137	Eh
Nuclear Repulsion	2472.74730826	Eh
Dispersion correction	-0.028522414	Eh

Report data

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