piperophos_CONF1015_water

Title:	piperophos_CONF1015_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366791
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_CONF1015_water
S	-0.351702	1.577343	0.746528
S	1.954036	1.268510	-1.750879
P	1.212302	0.517871	-0.140140
O	-1.648046	0.122841	-2.301561
O	2.162181	0.419051	1.144308
O	0.663322	-0.977602	-0.215429
N	-2.935047	-0.153028	-0.463447
C	-3.463499	0.291559	0.831081
C	-3.152471	-0.758820	1.898148
C	-3.623101	-2.152334	1.503824
C	-3.062036	-2.529315	0.139909
C	-3.398641	-1.468084	-0.895979
C	-4.947000	0.628288	0.740158
C	-2.041379	0.518628	-1.204278
C	-1.469010	1.820365	-0.672443
C	3.018368	1.511107	1.540192
C	0.868413	-1.891129	-1.315952
C	4.453992	1.248583	1.145305
C	1.938390	-2.912281	-1.004775
C	5.357784	2.360535	1.656481
C	3.342633	-2.344223	-0.871313
H	-2.953664	1.206597	1.119251
H	-2.071008	-0.775066	2.060684
H	-3.609382	-0.445894	2.839342
H	-3.310966	-2.876285	2.258822
H	-4.716011	-2.190075	1.473121
H	-3.464393	-3.486973	-0.196228
H	-1.975095	-2.643327	0.200671
H	-4.479690	-1.430862	-1.055085
H	-2.949293	-1.706856	-1.854713
H	-5.287026	1.020207	1.699013
H	-5.569505	-0.232952	0.498820
H	-5.124814	1.396354	-0.013140
H	-2.235874	2.516661	-0.331154
H	-0.918341	2.307912	-1.475183
H	2.918614	1.587407	2.623345
H	2.666909	2.453179	1.110181
H	-0.093920	-2.378461	-1.468876
H	1.113347	-1.331299	-2.220724
H	4.525088	1.176169	0.057992
H	4.775407	0.288202	1.555199
H	1.912696	-3.632427	-1.826938
H	1.665216	-3.469573	-0.105377
H	5.334428	2.424162	2.745474
H	6.391707	2.189999	1.358661
H	5.058100	3.332422	1.261108
H	4.070014	-3.148539	-0.760983
H	3.446658	-1.699806	0.001343
H	3.623211	-1.763849	-1.751373

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	2.086808
S1	C15	1.822338
S2	P3	1.925645
P3	O5	1.600576
P3	O6	1.594831
O4	C14	1.231011
O5	C16	1.443041
O6	C17	1.444903
N7	C14	1.341117
N7	C8	1.467216
N7	C12	1.459923
C8	C13	1.523952
C8	H22	1.086401
C8	C9	1.529270
C9	H23	1.093729
C9	H24	1.092033
C9	C10	1.522782
C10	H26	1.093992
C10	H25	1.091584
C10	C11	1.522226
C11	H28	1.094592
C11	C12	1.520716
C11	H27	1.091782
C12	H29	1.093328
C12	H30	1.085402
C13	H32	1.089721
C13	H33	1.090413
C13	H31	1.090239
C14	C15	1.518214
C15	H34	1.090590
C15	H35	1.088729
C16	H36	1.090410
C16	H37	1.093587
C16	C18	1.511910
C17	H39	1.091794
C17	H38	1.089478
C17	C19	1.511434
C18	H40	1.092038
C18	C20	1.521374
C18	H41	1.092544
C19	C21	1.520658
C19	H42	1.093262
C19	H43	1.092756
C20	H46	1.091190
C20	H44	1.091100
C20	H45	1.089393
C21	H48	1.089781
C21	H47	1.090037
C21	H49	1.090900

Solvation input


CPCM Dielectric	-0.03582759Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1968.77455122	Eh
Nuclear Repulsion	2472.05416406	Eh
Electronic Energy	-4440.82871528	Eh
One Electron Energy	-7624.66625297	Eh
Two Electron Energy	3183.83753769	Eh
Potential Energy	-3931.56073389	Eh
Kinetic Energy	1962.78618267	Eh
Virial Ratio	2.00305095
Dispersion correction	-0.028510922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.67528	0.31334	-1.36194
y	-12.49884	12.07173	-0.42711
z	10.27512	-7.92491	2.35021
μ [Debye]			6.98915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77455122	Eh
Final Single Point Energy	-1968.80306214
CPCM Dielectric	-0.03582759	Eh
Nuclear Repulsion	2472.05416406	Eh
Dispersion correction	-0.028510922	Eh

Report data

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