piperophos_CONF1771_gas

Title:	piperophos_CONF1771_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366923
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_CONF1771_gas
S	-0.545490	1.782629	0.505808
S	1.958349	1.800999	-1.846854
P	1.274498	1.058872	-0.212929
O	-1.403130	-0.486501	-2.173677
O	2.107735	1.356633	1.124935
O	1.046222	-0.524016	-0.203842
N	-2.824414	-0.523165	-0.414568
C	-3.490538	0.103228	0.722269
C	-3.182314	-0.686574	1.996918
C	-3.489913	-2.172357	1.855000
C	-2.782824	-2.740164	0.631499
C	-3.125691	-1.932311	-0.611738
C	-4.986263	0.276841	0.469023
C	-1.932127	0.081822	-1.237819
C	-1.578491	1.538214	-0.977079
C	3.440834	1.871233	1.114627
C	1.602003	-1.396109	-1.199137
C	4.473592	0.795768	0.843560
C	1.013677	-2.774795	-1.003870
C	5.885123	1.352590	0.965799
C	1.296898	-3.383630	0.361434
H	-3.073540	1.097620	0.866022
H	-2.120554	-0.555312	2.223848
H	-3.740517	-0.253409	2.830443
H	-3.180571	-2.702670	2.757701
H	-4.569126	-2.331259	1.763866
H	-3.060042	-3.784649	0.471712
H	-1.699747	-2.716490	0.784773
H	-4.188532	-2.048590	-0.849859
H	-2.571065	-2.283175	-1.477142
H	-5.160199	0.841276	-0.447520
H	-5.443642	0.825811	1.292816
H	-5.514931	-0.671759	0.378635
H	-2.452077	2.175509	-0.832862
H	-1.036235	1.911281	-1.845703
H	3.586606	2.303955	2.105507
H	3.525423	2.675172	0.378457
H	1.368035	-1.012322	-2.192362
H	2.691084	-1.421788	-1.089998
H	4.322014	0.397036	-0.163198
H	4.330781	-0.031311	1.542882
H	1.432325	-3.410977	-1.788411
H	-0.060385	-2.728818	-1.192262
H	6.055097	2.166210	0.259506
H	6.078839	1.738016	1.968156
H	6.628469	0.583217	0.762275
H	0.880008	-4.388125	0.433620
H	0.863632	-2.787661	1.163926
H	2.369419	-3.459139	0.549159

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	2.086328
S1	C15	1.823673
S2	P3	1.920447
P3	O5	1.604003
P3	O6	1.599290
O4	C14	1.216001
O5	C16	1.429011
O6	C17	1.435288
N7	C8	1.458934
N7	C14	1.356439
N7	C12	1.454420
C8	H22	1.087827
C8	C13	1.526915
C8	C9	1.530856
C9	H23	1.093646
C9	C10	1.523912
C9	H24	1.092697
C10	H26	1.094649
C10	H25	1.091693
C10	C11	1.522936
C11	H28	1.094125
C11	H27	1.092397
C11	C12	1.521783
C12	H29	1.095378
C12	H30	1.086112
C13	H31	1.090363
C13	H32	1.090504
C13	H33	1.089726
C14	C15	1.521224
C15	H35	1.089829
C15	H34	1.090915
C16	C18	1.515484
C16	H36	1.091027
C16	H37	1.093352
C17	H39	1.094837
C17	H38	1.090197
C17	C19	1.511632
C18	H40	1.093401
C18	C20	1.522305
C18	H41	1.092477
C19	H42	1.093388
C19	H43	1.091428
C19	C21	1.521496
C20	H45	1.091237
C20	H44	1.090742
C20	H46	1.089000
C21	H49	1.091441
C21	H48	1.089446
C21	H47	1.089963

Total SCF energy

	Value	Units
Total Energy	-1968.75966593	Eh
Nuclear Repulsion	2466.62815382	Eh
Electronic Energy	-4435.38781975	Eh
One Electron Energy	-7612.71253769	Eh
Two Electron Energy	3177.32471794	Eh
Potential Energy	-3931.58540939	Eh
Kinetic Energy	1962.82574346	Eh
Virial Ratio	2.00302315
Dispersion correction	-0.028366678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.75217	3.12694	-0.62523
y	-20.90939	20.32595	-0.58344
z	11.45861	-10.19297	1.26564
μ [Debye]			3.88250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75966593	Eh
Final Single Point Energy	-1968.78803261
Nuclear Repulsion	2466.62815382	Eh
Dispersion correction	-0.028366678	Eh

Report data

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