piperophos_CONF338_gas

Title:	piperophos_CONF338_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366905
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_CONF338_gas
S	-0.127546	1.460128	0.797516
S	2.104289	1.274034	-1.793968
P	1.334197	0.411190	-0.263243
O	-1.666760	0.213766	-2.253499
O	2.328657	0.070636	0.950747
O	0.604888	-0.987151	-0.509396
N	-2.854685	-0.100447	-0.355513
C	-3.268523	0.283131	0.989502
C	-2.911034	-0.831821	1.975919
C	-3.443814	-2.191233	1.538198
C	-2.994756	-2.498760	0.115248
C	-3.383988	-1.369764	-0.829237
C	-4.744771	0.671857	1.029066
C	-1.963049	0.567063	-1.129189
C	-1.293028	1.812696	-0.561754
C	3.561498	0.768725	1.152986
C	0.870767	-1.791262	-1.670234
C	3.366901	2.143679	1.759942
C	2.195024	-2.519933	-1.574386
C	4.708058	2.808792	2.036813
C	2.327679	-3.407358	-0.345469
H	-2.703110	1.162698	1.289519
H	-1.821081	-0.876636	2.050072
H	-3.287131	-0.569400	2.967823
H	-3.095919	-2.964195	2.225902
H	-4.537147	-2.208821	1.591135
H	-3.434624	-3.434425	-0.237353
H	-1.908168	-2.623554	0.090389
H	-4.474305	-1.306714	-0.908095
H	-3.005593	-1.544628	-1.832003
H	-4.954502	1.465971	0.312223
H	-5.007264	1.038581	2.021812
H	-5.411271	-0.160411	0.804476
H	-2.001562	2.538400	-0.158859
H	-0.747115	2.292249	-1.373768
H	4.103190	0.843913	0.206036
H	4.139848	0.130722	1.822248
H	0.038229	-2.494497	-1.711672
H	0.825945	-1.166271	-2.562982
H	2.789610	2.057912	2.683465
H	2.782967	2.764716	1.076535
H	3.012074	-1.794723	-1.613225
H	2.290588	-3.122365	-2.481871
H	5.313056	2.222829	2.730666
H	5.285515	2.936861	1.120328
H	4.570992	3.795539	2.476352
H	2.293521	-2.826646	0.575158
H	3.273197	-3.949523	-0.358340
H	1.526338	-4.147452	-0.302024

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	2.088582
S1	C15	1.824902
S2	P3	1.918505
P3	O6	1.596196
P3	O5	1.605833
O4	C14	1.215187
O5	C16	1.431127
O6	C17	1.436952
N7	C14	1.356156
N7	C8	1.458581
N7	C12	1.454559
C8	C13	1.527083
C8	H22	1.087814
C8	C9	1.530991
C9	C10	1.524288
C9	H23	1.093391
C9	H24	1.092789
C10	H25	1.091530
C10	H26	1.094755
C10	C11	1.523487
C11	H28	1.094013
C11	C12	1.522559
C11	H27	1.092374
C12	H30	1.085956
C12	H29	1.094982
C13	H33	1.089648
C13	H31	1.090169
C13	H32	1.090382
C14	C15	1.523979
C15	H34	1.091325
C15	H35	1.089660
C16	H37	1.090618
C16	C18	1.515507
C16	H36	1.093525
C17	C19	1.514531
C17	H39	1.090698
C17	H38	1.090585
C18	H40	1.092481
C18	C20	1.522411
C18	H41	1.092571
C19	H42	1.093165
C19	H43	1.093428
C19	C21	1.521630
C20	H46	1.088876
C20	H44	1.091241
C20	H45	1.090781
C21	H48	1.090006
C21	H47	1.089012
C21	H49	1.091684

Total SCF energy

	Value	Units
Total Energy	-1968.75947929	Eh
Nuclear Repulsion	2487.18119997	Eh
Electronic Energy	-4455.94067926	Eh
One Electron Energy	-7653.87838554	Eh
Two Electron Energy	3197.93770628	Eh
Potential Energy	-3931.59547045	Eh
Kinetic Energy	1962.83599116	Eh
Virial Ratio	2.00301782
Dispersion correction	-0.028505076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.92225	4.33640	-0.58585
y	-12.30483	11.89345	-0.41138
z	12.50946	-11.09670	1.41277
μ [Debye]			4.02565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.75947929	Eh
Final Single Point Energy	-1968.78798437
Nuclear Repulsion	2487.18119997	Eh
Dispersion correction	-0.028505076	Eh

Report data

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