piperophos_CONF1845_gas

Title:	piperophos_CONF1845_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366914
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_CONF1845_gas
S	0.539292	-0.137632	1.365652
S	1.071944	-0.777895	-1.934858
P	1.850417	-0.168330	-0.278733
O	-2.486948	-1.618454	2.463955
O	2.406063	1.326273	-0.192375
O	3.188463	-0.904677	0.180416
N	-2.729597	-0.141985	0.763675
C	-2.303090	0.394338	-0.525322
C	-2.496772	1.911597	-0.541694
C	-3.904967	2.332869	-0.146366
C	-4.260628	1.727794	1.204634
C	-4.072361	0.218467	1.193151
C	-2.993610	-0.311004	-1.689329
C	-2.048027	-1.080098	1.468732
C	-0.652301	-1.465360	0.984522
C	1.587320	2.432725	-0.590078
C	3.489469	-2.255456	-0.185103
C	1.914762	2.895040	-1.994726
C	2.657354	-3.277270	0.563916
C	1.067601	4.102870	-2.372996
C	2.753615	-3.174129	2.078761
H	-1.235884	0.220312	-0.640435
H	-1.783471	2.351722	0.162573
H	-2.238716	2.290275	-1.534042
H	-3.974903	3.421874	-0.111597
H	-4.626591	2.005099	-0.901118
H	-5.294358	1.954972	1.473898
H	-3.626914	2.162171	1.983149
H	-4.810460	-0.241813	0.525675
H	-4.238999	-0.201548	2.181093
H	-2.598172	0.057867	-2.635824
H	-4.073488	-0.161661	-1.699329
H	-2.807476	-1.384822	-1.652665
H	-0.610045	-1.677419	-0.086204
H	-0.361318	-2.359055	1.531639
H	1.781245	3.223999	0.135991
H	0.525206	2.178151	-0.511603
H	3.365970	-2.378351	-1.263937
H	4.547267	-2.373713	0.052050
H	1.736428	2.076555	-2.694551
H	2.976207	3.144136	-2.058158
H	3.001106	-4.261970	0.234664
H	1.615379	-3.209635	0.237369
H	1.243266	4.946055	-1.703123
H	1.293882	4.437027	-3.384464
H	0.001663	3.870477	-2.337403
H	2.365607	-2.224163	2.444946
H	3.787046	-3.263244	2.417237
H	2.182997	-3.969443	2.557452

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	2.103329
S1	C15	1.824285
S2	P3	1.928818
P3	O5	1.596884
P3	O6	1.594801
O4	C14	1.213651
O5	C16	1.432740
O6	C17	1.431367
N7	C12	1.455126
N7	C14	1.357092
N7	C8	1.459816
C8	H22	1.087412
C8	C9	1.529659
C8	C13	1.526184
C9	C10	1.522093
C9	H24	1.093044
C9	H23	1.094760
C10	H25	1.091802
C10	C11	1.522436
C10	H26	1.094452
C11	C12	1.521067
C11	H27	1.092113
C11	H28	1.093784
C12	H30	1.086375
C12	H29	1.096436
C13	H33	1.090447
C13	H32	1.090202
C13	H31	1.090087
C14	C15	1.526741
C15	H35	1.087520
C15	H34	1.092341
C16	H36	1.091283
C16	H37	1.095013
C16	C18	1.514592
C17	H38	1.092812
C17	H39	1.090487
C17	C19	1.515767
C18	H40	1.091547
C18	H41	1.092125
C18	C20	1.523031
C19	H43	1.094038
C19	C21	1.521401
C19	H42	1.093712
C20	H46	1.091557
C20	H44	1.091123
C20	H45	1.089005
C21	H48	1.091094
C21	H47	1.089531
C21	H49	1.089621

Total SCF energy

	Value	Units
Total Energy	-1968.75979160	Eh
Nuclear Repulsion	2463.55791595	Eh
Electronic Energy	-4432.31770755	Eh
One Electron Energy	-7605.58049646	Eh
Two Electron Energy	3173.26278892	Eh
Potential Energy	-3931.57915525	Eh
Kinetic Energy	1962.81936366	Eh
Virial Ratio	2.00302648
Dispersion correction	-0.028575417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.59700	12.70729	0.11029
y	9.52531	-8.78406	0.74125
z	-7.17250	6.26307	-0.90944
μ [Debye]			2.99532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.7597916	Eh
Final Single Point Energy	-1968.78836701
Nuclear Repulsion	2463.55791595	Eh
Dispersion correction	-0.028575417	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License