piperophos_CONF438_octanol

Title:	piperophos_CONF438_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366812
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_CONF438_octanol
S	0.045830	-1.662563	0.045931
S	2.139129	-0.318839	-2.311718
P	1.517399	-0.284837	-0.488853
O	-1.543775	0.864613	-2.093794
O	0.855767	1.078316	0.017871
O	2.603867	-0.584699	0.648728
N	-2.529326	0.474429	-0.097565
C	-2.921261	-0.402346	1.007498
C	-4.449952	-0.454240	1.093135
C	-5.081776	0.930729	1.169234
C	-4.587511	1.804866	0.023845
C	-3.066924	1.827825	-0.024117
C	-2.267451	0.024314	2.317833
C	-1.786984	0.110520	-1.157721
C	-1.217734	-1.299190	-1.216505
C	1.202728	2.365963	-0.529676
C	3.790804	-1.367711	0.413204
C	2.539867	2.870429	-0.032662
C	3.519228	-2.856023	0.401042
C	2.632705	2.998221	1.480621
C	2.956904	-3.392792	1.707938
H	-2.578810	-1.411098	0.788642
H	-4.828610	-0.975904	0.208632
H	-4.733732	-1.057957	1.958316
H	-6.170067	0.843418	1.139805
H	-4.838191	1.406294	2.124026
H	-4.954188	2.827966	0.131112
H	-4.970570	1.426899	-0.928902
H	-2.670195	2.320342	0.868717
H	-2.715737	2.396876	-0.879430
H	-2.637855	0.980019	2.689184
H	-1.186406	0.105057	2.203117
H	-2.466150	-0.722931	3.087099
H	-0.776122	-1.440527	-2.201841
H	-1.981525	-2.068490	-1.091855
H	0.392996	3.025014	-0.212183
H	1.184305	2.313637	-1.620434
H	4.254838	-1.048542	-0.522181
H	4.463632	-1.102915	1.228764
H	2.690562	3.849335	-0.496289
H	3.343424	2.232786	-0.413427
H	4.474811	-3.341106	0.185568
H	2.860483	-3.108106	-0.434671
H	1.834070	3.629678	1.876137
H	2.568326	2.030685	1.979098
H	3.582245	3.449105	1.772321
H	1.993525	-2.947103	1.958905
H	3.636145	-3.198420	2.540266
H	2.807256	-4.471555	1.651765

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	2.085579
S1	C15	1.822739
S2	P3	1.926276
P3	O5	1.597721
P3	O6	1.601381
O4	C14	1.226393
O5	C16	1.441605
O6	C17	1.441318
N7	C12	1.458111
N7	C8	1.464074
N7	C14	1.344408
C8	C9	1.531967
C8	C13	1.525282
C8	H22	1.087544
C9	H24	1.092494
C9	H23	1.094468
C9	C10	1.524182
C10	H26	1.094131
C10	H25	1.092184
C10	C11	1.523263
C11	H27	1.092104
C11	C12	1.521516
C11	H28	1.094221
C12	H30	1.085685
C12	H29	1.094130
C13	H33	1.090700
C13	H32	1.090109
C13	H31	1.090171
C14	C15	1.521441
C15	H34	1.088983
C15	H35	1.091209
C16	C18	1.513093
C16	H36	1.091245
C16	H37	1.092168
C17	H38	1.091852
C17	C19	1.512936
C17	H39	1.089932
C18	C20	1.521504
C18	H40	1.093579
C18	H41	1.094200
C19	H43	1.093575
C19	H42	1.093103
C19	C21	1.520627
C20	H45	1.090298
C20	H46	1.090876
C20	H44	1.092240
C21	H48	1.091750
C21	H47	1.090744
C21	H49	1.090541

Solvation input


CPCM Dielectric	-0.02908435Eh
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	-1968.78694827	Eh
Nuclear Repulsion	2482.08799939	Eh
Electronic Energy	-4450.87494765	Eh
One Electron Energy	-7644.55887377	Eh
Two Electron Energy	3193.68392611	Eh
Potential Energy	-3931.55782832	Eh
Kinetic Energy	1962.77088005	Eh
Virial Ratio	2.00306509
Dispersion correction	-0.028424899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.35644	7.49016	-0.86628
y	5.91101	-6.29262	-0.38161
z	19.74393	-17.39593	2.34800
μ [Debye]			6.43491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.78694827	Eh
Final Single Point Energy	-1968.81537317
CPCM Dielectric	-0.02908435	Eh
Nuclear Repulsion	2482.08799939	Eh
Dispersion correction	-0.028424899	Eh

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