piperophos_CONF1779_water

Title:	piperophos_CONF1779_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366708
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_CONF1779_water
S	-0.126996	-1.743565	-0.301383
S	2.055060	-0.359248	-2.545218
P	1.550556	-0.574046	-0.699793
O	-1.276329	1.266940	-1.975755
O	1.212356	0.750225	0.122726
O	2.627095	-1.280076	0.249840
N	-2.450125	0.697544	-0.129409
C	-2.958340	-0.279336	0.839606
C	-4.480855	-0.156576	0.935595
C	-4.937553	1.266067	1.231618
C	-4.336873	2.234063	0.221530
C	-2.825364	2.081763	0.146954
C	-2.269886	-0.132988	2.192036
C	-1.690914	0.408883	-1.197013
C	-1.324868	-1.038882	-1.480243
C	1.972986	1.971606	-0.011210
C	3.337842	-2.471117	-0.148723
C	1.092611	3.133732	0.382886
C	4.588956	-2.598268	0.687513
C	0.585320	3.072376	1.816064
C	4.326551	-2.730374	2.180061
H	-2.741915	-1.278976	0.470923
H	-4.918376	-0.488197	-0.010636
H	-4.836888	-0.846135	1.704099
H	-6.027831	1.317533	1.205679
H	-4.639137	1.558463	2.242666
H	-4.569169	3.267417	0.487944
H	-4.766677	2.056212	-0.768893
H	-2.370431	2.393300	1.091680
H	-2.415236	2.723878	-0.626416
H	-2.599936	-0.934017	2.854255
H	-2.495718	0.811983	2.685450
H	-1.187662	-0.211182	2.088204
H	-0.897543	-1.091115	-2.480396
H	-2.185868	-1.708218	-1.458471
H	2.316872	2.079753	-1.042725
H	2.849800	1.900873	0.636973
H	2.683339	-3.334496	-0.001059
H	3.588735	-2.409041	-1.210154
H	0.256602	3.208471	-0.318422
H	1.691379	4.037463	0.242891
H	5.249502	-1.750815	0.486333
H	5.111565	-3.486752	0.324505
H	1.412860	3.020160	2.526697
H	0.000549	3.961299	2.055695
H	-0.054852	2.207346	1.991480
H	3.663509	-3.571572	2.391953
H	3.869288	-1.832574	2.597060
H	5.257838	-2.901580	2.721050

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	2.083431
S1	C15	1.822412
S2	P3	1.925164
P3	O6	1.599755
P3	O5	1.595184
O4	C14	1.230683
O5	C16	1.445084
O6	C17	1.443119
N7	C12	1.460563
N7	C8	1.466822
N7	C14	1.341456
C8	C9	1.530469
C8	C13	1.524616
C8	H22	1.087220
C9	H24	1.092177
C9	H23	1.093961
C9	C10	1.523193
C10	H26	1.093968
C10	H25	1.091800
C10	C11	1.522534
C11	H27	1.092135
C11	C12	1.520992
C11	H28	1.094212
C12	H30	1.085642
C12	H29	1.093859
C13	H31	1.090465
C13	H33	1.090002
C13	H32	1.089692
C14	C15	1.519945
C15	H34	1.088871
C15	H35	1.090782
C16	C18	1.510268
C16	H36	1.092692
C16	H37	1.092679
C17	H39	1.092445
C17	H38	1.093436
C17	C19	1.510213
C18	C20	1.521548
C18	H41	1.093093
C18	H40	1.093769
C19	H42	1.093147
C19	C21	1.521186
C19	H43	1.092840
C20	H44	1.092039
C20	H45	1.090671
C20	H46	1.090352
C21	H49	1.090539
C21	H48	1.090423
C21	H47	1.091850

Solvation input


CPCM Dielectric	-0.03808574Eh
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	-1968.77652126	Eh
Nuclear Repulsion	2458.67490140	Eh
Electronic Energy	-4427.45142266	Eh
One Electron Energy	-7597.96895650	Eh
Two Electron Energy	3170.51753384	Eh
Potential Energy	-3931.54699302	Eh
Kinetic Energy	1962.77047176	Eh
Virial Ratio	2.00305999
Dispersion correction	-0.028046441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.67118	8.49012	-1.18106
y	8.58372	-9.41947	-0.83574
z	23.85613	-21.29094	2.56520
μ [Debye]			7.48584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77652126	Eh
Final Single Point Energy	-1968.8045677
CPCM Dielectric	-0.03808574	Eh
Nuclear Repulsion	2458.6749014	Eh
Dispersion correction	-0.028046441	Eh

Report data

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