piperophos_CONF1629_gas

Title:	piperophos_CONF1629_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366934
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_CONF1629_gas
S	0.167094	-0.569480	1.350079
S	1.187087	-1.469915	-1.799190
P	1.363996	-0.236162	-0.330496
O	-3.042511	-1.766891	2.098256
O	1.042865	1.298886	-0.651655
O	2.822729	-0.115323	0.323661
N	-3.062380	-0.191693	0.474235
C	-2.488142	0.454616	-0.699951
C	-2.365017	1.959238	-0.449053
C	-3.678177	2.583180	0.007430
C	-4.224145	1.834308	1.216167
C	-4.337330	0.344407	0.925182
C	-3.272855	0.115939	-1.964762
C	-2.503894	-1.222430	1.156049
C	-1.122983	-1.708356	0.731074
C	1.333742	1.878332	-1.931489
C	3.734519	-1.217918	0.379583
C	2.812182	2.107657	-2.170309
C	3.336229	-2.286205	1.378734
C	3.475095	3.005024	-1.136245
C	4.420513	-3.349022	1.486448
H	-1.481661	0.073634	-0.850816
H	-1.600459	2.113835	0.316845
H	-2.002383	2.444241	-1.358909
H	-3.525948	3.637700	0.246315
H	-4.413435	2.557749	-0.803099
H	-5.204509	2.221207	1.502848
H	-3.561220	1.979816	2.073863
H	-5.101395	0.169961	0.159791
H	-4.645614	-0.206254	1.809202
H	-2.781088	0.550285	-2.835556
H	-4.295759	0.491185	-1.945592
H	-3.317163	-0.963302	-2.111772
H	-0.997521	-1.850137	-0.343213
H	-0.961030	-2.668112	1.214929
H	0.793667	2.826102	-1.931464
H	0.912004	1.245741	-2.717136
H	3.841473	-1.651668	-0.618977
H	4.691118	-0.773486	0.657357
H	2.898934	2.558246	-3.163260
H	3.329068	1.147040	-2.236129
H	2.397532	-2.750626	1.068858
H	3.153697	-1.829205	2.353452
H	2.979813	3.975696	-1.077947
H	3.452709	2.559782	-0.143386
H	4.518607	3.185274	-1.393150
H	4.594230	-3.842025	0.528827
H	4.139727	-4.119140	2.203235
H	5.369422	-2.923546	1.817127

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	2.089978
S1	C15	1.828799
S2	P3	1.926267
P3	O6	1.603255
P3	O5	1.600825
O4	C14	1.214208
O5	C16	1.434692
O6	C17	1.431853
N7	C8	1.458142
N7	C12	1.454735
N7	C14	1.356169
C8	C9	1.530358
C8	H22	1.086698
C8	C13	1.526507
C9	C10	1.523834
C9	H24	1.092964
C9	H23	1.093183
C10	C11	1.523133
C10	H25	1.091903
C10	H26	1.094627
C11	H28	1.093748
C11	H27	1.092241
C11	C12	1.522264
C12	H30	1.086167
C12	H29	1.095468
C13	H33	1.090108
C13	H31	1.090309
C13	H32	1.089729
C14	C15	1.524350
C15	H35	1.086957
C15	H34	1.090841
C16	H36	1.090848
C16	C18	1.515061
C16	H37	1.093287
C17	H38	1.093938
C17	H39	1.090761
C17	C19	1.515973
C18	H40	1.093850
C18	H41	1.092835
C18	C20	1.521187
C19	H42	1.092182
C19	H43	1.091898
C19	C21	1.522122
C20	H45	1.088352
C20	H46	1.089682
C20	H44	1.091287
C21	H48	1.088901
C21	H49	1.091241
C21	H47	1.090994

Total SCF energy

	Value	Units
Total Energy	-1968.75881906	Eh
Nuclear Repulsion	2451.74989407	Eh
Electronic Energy	-4420.50871314	Eh
One Electron Energy	-7582.22633488	Eh
Two Electron Energy	3161.71762175	Eh
Potential Energy	-3931.58896134	Eh
Kinetic Energy	1962.83014228	Eh
Virial Ratio	2.00302047
Dispersion correction	-0.028025544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.68549	-0.89926	0.78623
y	11.25909	-10.18694	1.07215
z	-6.04203	5.08045	-0.96158
μ [Debye]			4.17065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75881906	Eh
Final Single Point Energy	-1968.78684461
Nuclear Repulsion	2451.74989407	Eh
Dispersion correction	-0.028025544	Eh

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