piperophos_CONF1354_gas

Title:	piperophos_CONF1354_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366951
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_CONF1354_gas
S	-0.245814	-1.644010	-0.262001
S	2.033761	-0.052134	-2.239209
P	1.427982	-0.394359	-0.453522
O	-1.378603	1.482890	-1.638155
O	1.071976	0.854535	0.467798
O	2.418981	-1.201905	0.517168
N	-2.749680	0.617336	-0.064506
C	-3.284844	-0.489475	0.720757
C	-4.816078	-0.453439	0.673354
C	-5.380230	0.903120	1.079498
C	-4.741293	2.008767	0.249201
C	-3.222845	1.937523	0.321324
C	-2.734614	-0.488143	2.145420
C	-1.833886	0.514869	-1.060115
C	-1.356499	-0.868960	-1.479730
C	1.257891	2.227124	0.085508
C	3.157613	-2.327476	0.031407
C	2.441789	2.838083	0.803722
C	4.097176	-2.798046	1.119679
C	3.783479	2.218599	0.440569
C	5.138288	-1.763406	1.520561
H	-2.968574	-1.424117	0.260725
H	-5.137781	-0.682778	-0.347222
H	-5.212940	-1.244936	1.313446
H	-6.464861	0.907826	0.955184
H	-5.195941	1.086590	2.142362
H	-5.072777	2.991586	0.591462
H	-5.051250	1.915827	-0.795834
H	-2.884772	2.166685	1.337964
H	-2.766604	2.670249	-0.337928
H	-3.063044	0.374091	2.725255
H	-1.645823	-0.493106	2.131458
H	-3.069647	-1.381328	2.673486
H	-0.816836	-0.758790	-2.419772
H	-2.168750	-1.579387	-1.637857
H	0.332085	2.736032	0.351998
H	1.374349	2.299437	-0.997587
H	2.465420	-3.127454	-0.250156
H	3.714670	-2.038392	-0.864503
H	2.283549	2.789146	1.884068
H	2.444823	3.900874	0.544312
H	4.592856	-3.696682	0.742792
H	3.518706	-3.112503	1.991781
H	3.943414	2.219697	-0.638029
H	4.601806	2.771070	0.902249
H	3.857097	1.186580	0.782609
H	4.677315	-0.880633	1.961442
H	5.725180	-1.437067	0.660362
H	5.830670	-2.173218	2.255610

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	2.097594
S1	C15	1.821315
S2	P3	1.916446
P3	O6	1.605132
P3	O5	1.592265
O4	C14	1.215927
O5	C16	1.436910
O6	C17	1.431241
N7	C14	1.356619
N7	C12	1.454525
N7	C8	1.458790
C8	C13	1.527226
C8	C9	1.532391
C8	H22	1.088674
C9	H23	1.094379
C9	H24	1.092559
C9	C10	1.524294
C10	H26	1.094214
C10	H25	1.091742
C10	C11	1.523184
C11	C12	1.521828
C11	H28	1.093988
C11	H27	1.092226
C12	H29	1.095612
C12	H30	1.086120
C13	H31	1.089735
C13	H32	1.088892
C13	H33	1.090358
C14	C15	1.522812
C15	H35	1.090625
C15	H34	1.089519
C16	H37	1.091736
C16	H36	1.089551
C16	C18	1.513511
C17	H39	1.093863
C17	H38	1.094703
C17	C19	1.512796
C18	H41	1.093996
C18	H40	1.092969
C18	C20	1.521766
C19	H42	1.093293
C19	H43	1.092736
C19	C21	1.521545
C20	H44	1.090392
C20	H45	1.089969
C20	H46	1.089713
C21	H47	1.089110
C21	H49	1.089787
C21	H48	1.091275

Total SCF energy

	Value	Units
Total Energy	-1968.75944323	Eh
Nuclear Repulsion	2446.83448285	Eh
Electronic Energy	-4415.59392608	Eh
One Electron Energy	-7573.26673134	Eh
Two Electron Energy	3157.67280527	Eh
Potential Energy	-3931.59069576	Eh
Kinetic Energy	1962.83125253	Eh
Virial Ratio	2.00302022
Dispersion correction	-0.027484824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.66929	2.68928	-0.98001
y	5.47701	-6.00539	-0.52838
z	17.82772	-16.56439	1.26333
μ [Debye]			4.28020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75944323	Eh
Final Single Point Energy	-1968.78692805
Nuclear Repulsion	2446.83448285	Eh
Dispersion correction	-0.027484824	Eh

Report data

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