piperophos_CONF1750_gas

Title:	piperophos_CONF1750_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366926
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_CONF1750_gas
S	0.158913	0.291540	1.302212
S	0.882343	-1.188416	-1.718600
P	1.528116	-0.536966	-0.020721
O	-2.874814	-0.686931	2.829907
O	2.570947	0.674985	-0.064786
O	2.216845	-1.650837	0.900677
N	-3.100064	0.080976	0.709782
C	-2.627177	0.202477	-0.667434
C	-2.740282	1.659362	-1.120434
C	-4.130585	2.241761	-0.900975
C	-4.541702	2.062460	0.554364
C	-4.432564	0.603621	0.972487
C	-3.340415	-0.772646	-1.599466
C	-2.430486	-0.544580	1.709233
C	-1.039272	-1.089340	1.397162
C	3.086637	1.290199	-1.252468
C	2.971515	-2.738305	0.352598
C	2.512771	2.677843	-1.446191
C	4.312328	-2.307151	-0.208029
C	1.015724	2.698674	-1.720400
C	5.203510	-1.587221	0.793398
H	-1.568718	-0.044286	-0.701051
H	-2.012020	2.246517	-0.553218
H	-2.446893	1.727557	-2.170391
H	-4.141643	3.298120	-1.176553
H	-4.858371	1.749525	-1.553747
H	-5.566153	2.404789	0.716188
H	-3.898120	2.667916	1.199137
H	-5.173603	0.006150	0.429123
H	-4.645012	0.482444	2.030862
H	-3.225392	-1.797958	-1.246456
H	-2.903444	-0.716550	-2.596641
H	-4.407857	-0.572032	-1.694046
H	-1.007893	-1.655257	0.463719
H	-0.752127	-1.742987	2.216001
H	2.874675	0.662376	-2.122011
H	4.168886	1.333961	-1.119937
H	3.107371	-3.428335	1.186134
H	2.379017	-3.241314	-0.415865
H	3.049837	3.123313	-2.288316
H	2.747579	3.295371	-0.575789
H	4.156648	-1.691760	-1.098921
H	4.810296	-3.213344	-0.563922
H	0.442158	2.349781	-0.861657
H	0.679756	3.711109	-1.943560
H	0.754784	2.063556	-2.567580
H	6.167324	-1.342396	0.347604
H	5.396452	-2.207796	1.669753
H	4.754493	-0.657934	1.140221

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	2.076365
S1	C15	1.830708
S2	P3	1.929819
P3	O5	1.599457
P3	O6	1.601259
O4	C14	1.213920
O5	C16	1.433532
O6	C17	1.432656
N7	C8	1.461201
N7	C14	1.355934
N7	C12	1.455242
C8	C9	1.529874
C8	H22	1.087363
C8	C13	1.525863
C9	H23	1.094007
C9	C10	1.523251
C9	H24	1.092308
C10	H25	1.091769
C10	H26	1.094568
C10	C11	1.522885
C11	H28	1.093850
C11	C12	1.521496
C11	H27	1.092189
C12	H30	1.086267
C12	H29	1.096063
C13	H31	1.090464
C13	H33	1.090240
C13	H32	1.090160
C14	C15	1.526312
C15	H34	1.092045
C15	H35	1.086372
C16	C18	1.514070
C16	H37	1.091211
C16	H36	1.093250
C17	H38	1.090587
C17	C19	1.515908
C17	H39	1.092981
C18	H41	1.092738
C18	C20	1.522095
C18	H40	1.093644
C19	H43	1.093535
C19	H42	1.093906
C19	C21	1.521631
C20	H45	1.089816
C20	H46	1.090495
C20	H44	1.090020
C21	H49	1.088796
C21	H48	1.091026
C21	H47	1.089775

Total SCF energy

	Value	Units
Total Energy	-1968.76028778	Eh
Nuclear Repulsion	2451.91812273	Eh
Electronic Energy	-4420.67841051	Eh
One Electron Energy	-7582.65853077	Eh
Two Electron Energy	3161.98012026	Eh
Potential Energy	-3931.58347400	Eh
Kinetic Energy	1962.82318622	Eh
Virial Ratio	2.00302478
Dispersion correction	-0.028671590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.89797	2.80635	0.90838
y	9.40475	-9.06324	0.34151
z	-13.11904	11.76129	-1.35774
μ [Debye]			4.24203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.76028778	Eh
Final Single Point Energy	-1968.78895937
Nuclear Repulsion	2451.91812273	Eh
Dispersion correction	-0.028671590	Eh

Report data

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