piperophos_CONF1797_gas

Title:	piperophos_CONF1797_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366919
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_CONF1797_gas
S	0.359172	0.606348	0.945891
S	0.772154	-0.612593	-2.223966
P	1.605922	0.148635	-0.673012
O	-2.640215	2.493769	1.422858
O	2.390121	1.490268	-1.028309
O	2.689502	-0.742570	0.105278
N	-2.915389	0.357657	0.719758
C	-2.537074	-0.782389	-0.111921
C	-3.603117	-0.997129	-1.190806
C	-5.008787	-1.109531	-0.610725
C	-5.311977	0.082388	0.290059
C	-4.225496	0.256869	1.343204
C	-2.279216	-2.030435	0.726939
C	-2.237216	1.528802	0.805587
C	-0.892951	1.628617	0.090541
C	3.145062	2.262551	-0.086574
C	2.731050	-2.171943	0.002884
C	4.631807	2.009680	-0.231347
C	1.634553	-2.848508	0.799388
C	5.431994	2.929494	0.680920
C	1.765790	-4.363428	0.727449
H	-1.602011	-0.558871	-0.621196
H	-3.566484	-0.151720	-1.884701
H	-3.350251	-1.886625	-1.772428
H	-5.740834	-1.175410	-1.418185
H	-5.107310	-2.036250	-0.036996
H	-6.278561	-0.041590	0.783596
H	-5.377480	0.996549	-0.307200
H	-4.230966	-0.594492	2.031156
H	-4.395398	1.149403	1.938504
H	-1.890196	-2.824908	0.088896
H	-3.173649	-2.415477	1.216609
H	-1.536049	-1.821869	1.495870
H	-0.586280	2.670317	0.130010
H	-0.950228	1.320518	-0.955717
H	2.810721	2.065744	0.936890
H	2.913182	3.306619	-0.305461
H	2.676274	-2.464711	-1.049260
H	3.714703	-2.453280	0.381678
H	4.923990	2.169319	-1.271598
H	4.850621	0.966688	0.003431
H	0.660482	-2.547292	0.407113
H	1.675600	-2.513913	1.838908
H	6.500816	2.748594	0.575804
H	5.254526	3.980327	0.447092
H	5.176720	2.777385	1.730784
H	1.685275	-4.722021	-0.299829
H	0.980577	-4.848944	1.305414
H	2.723148	-4.705371	1.124382

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	2.093976
S1	C15	1.828789
S2	P3	1.918357
P3	O5	1.594109
P3	O6	1.604409
O4	C14	1.214328
O5	C16	1.432907
O6	C17	1.433638
N7	C12	1.454381
N7	C14	1.356048
N7	C8	1.460999
C8	H22	1.087963
C8	C9	1.531847
C8	C13	1.525712
C9	H23	1.094326
C9	H24	1.092442
C9	C10	1.524807
C10	H26	1.094386
C10	H25	1.091890
C10	C11	1.524469
C11	H28	1.093938
C11	C12	1.523154
C11	H27	1.092352
C12	H30	1.086216
C12	H29	1.094588
C13	H33	1.089519
C13	H31	1.090698
C13	H32	1.089975
C14	C15	1.525878
C15	H35	1.092182
C15	H34	1.086620
C16	C18	1.515029
C16	H37	1.091677
C16	H36	1.094530
C17	H39	1.090967
C17	H38	1.093490
C17	C19	1.514749
C18	H41	1.091253
C18	H40	1.092235
C18	C20	1.522691
C19	H42	1.092440
C19	H43	1.092813
C19	C21	1.522295
C20	H45	1.091064
C20	H44	1.089107
C20	H46	1.091108
C21	H49	1.091336
C21	H48	1.089187
C21	H47	1.091042

Total SCF energy

	Value	Units
Total Energy	-1968.75963847	Eh
Nuclear Repulsion	2414.44152558	Eh
Electronic Energy	-4383.20116404	Eh
One Electron Energy	-7507.57465062	Eh
Two Electron Energy	3124.37348658	Eh
Potential Energy	-3931.57492992	Eh
Kinetic Energy	1962.81529145	Eh
Virial Ratio	2.00302848
Dispersion correction	-0.026778047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.74026	3.43676	0.69649
y	-13.15780	12.06574	-1.09206
z	6.63957	-6.36649	0.27308
μ [Debye]			3.36467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75963847	Eh
Final Single Point Energy	-1968.78641651
Nuclear Repulsion	2414.44152558	Eh
Dispersion correction	-0.026778047	Eh

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