piperophos_CONF1859_gas

Title:	piperophos_CONF1859_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366911
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_CONF1859_gas
S	0.204517	0.341594	1.497063
S	1.118247	0.217605	-1.787521
P	1.694260	0.410517	0.045275
O	-2.937582	2.014161	1.992647
O	2.467722	1.762174	0.395007
O	2.681291	-0.710756	0.620522
N	-3.001144	0.160096	0.693528
C	-2.430250	-0.730531	-0.314402
C	-3.282626	-0.674564	-1.585505
C	-4.758890	-0.938420	-1.311440
C	-5.270681	-0.008634	-0.217858
C	-4.394400	-0.096312	1.025100
C	-2.262567	-2.149415	0.222712
C	-2.395172	1.256234	1.214937
C	-0.961969	1.556254	0.787406
C	2.960658	2.705619	-0.565119
C	2.770161	-2.025725	0.056858
C	4.443069	2.541953	-0.827929
C	1.590047	-2.902608	0.421298
C	4.824563	1.233197	-1.505865
C	1.774157	-4.315253	-0.114846
H	-1.434447	-0.380130	-0.577733
H	-3.170395	0.317218	-2.034343
H	-2.888152	-1.389446	-2.311467
H	-5.337365	-0.806951	-2.228064
H	-4.907023	-1.979455	-1.007859
H	-6.301286	-0.253755	0.048144
H	-5.274647	1.024373	-0.577823
H	-4.482255	-1.090418	1.474675
H	-4.707847	0.621557	1.777324
H	-1.763329	-2.767822	-0.524385
H	-3.208549	-2.634108	0.463830
H	-1.647013	-2.144978	1.121735
H	-0.715757	2.542870	1.169548
H	-0.851728	1.560360	-0.299507
H	2.756351	3.686829	-0.135636
H	2.393754	2.618592	-1.496168
H	2.872535	-1.953601	-1.029543
H	3.696865	-2.439189	0.456232
H	4.997539	2.661014	0.105986
H	4.734497	3.383140	-1.463809
H	0.675557	-2.471680	0.008773
H	1.469194	-2.922490	1.506681
H	5.873420	1.245822	-1.801386
H	4.689345	0.381509	-0.840560
H	4.226593	1.055908	-2.400535
H	2.666366	-4.790019	0.296109
H	1.866181	-4.321032	-1.201802
H	0.922539	-4.942491	0.143678

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	2.081291
S1	C15	1.827485
S2	P3	1.930841
P3	O5	1.596099
P3	O6	1.600747
O4	C14	1.213876
O5	C16	1.433498
O6	C17	1.433443
N7	C12	1.454939
N7	C14	1.356683
N7	C8	1.461184
C8	C13	1.526382
C8	C9	1.531463
C8	H22	1.088002
C9	H24	1.092560
C9	C10	1.524496
C9	H23	1.094387
C10	H25	1.091841
C10	H26	1.094467
C10	C11	1.523927
C11	H27	1.092240
C11	H28	1.093935
C11	C12	1.523319
C12	H30	1.086014
C12	H29	1.094570
C13	H31	1.090789
C13	H33	1.089573
C13	H32	1.089930
C14	C15	1.525407
C15	H34	1.086308
C15	H35	1.092497
C16	C18	1.514397
C16	H36	1.090399
C16	H37	1.093529
C17	H38	1.093595
C17	H39	1.090519
C17	C19	1.514731
C18	H40	1.092616
C18	H41	1.094015
C18	C20	1.522490
C19	H43	1.092271
C19	H42	1.091864
C19	C21	1.522141
C20	H45	1.089168
C20	H44	1.089767
C20	H46	1.090612
C21	H49	1.088814
C21	H48	1.090860
C21	H47	1.091020

Total SCF energy

	Value	Units
Total Energy	-1968.75912647	Eh
Nuclear Repulsion	2436.13386964	Eh
Electronic Energy	-4404.89299611	Eh
One Electron Energy	-7551.02998776	Eh
Two Electron Energy	3146.13699165	Eh
Potential Energy	-3931.58503418	Eh
Kinetic Energy	1962.82590771	Eh
Virial Ratio	2.00302279
Dispersion correction	-0.027788781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.96122	4.58677	0.62555
y	-16.31270	15.34751	-0.96518
z	-11.06129	10.11317	-0.94812
μ [Debye]			3.78875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75912647	Eh
Final Single Point Energy	-1968.78691525
Nuclear Repulsion	2436.13386964	Eh
Dispersion correction	-0.027788781	Eh

Report data

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