piperophos_CONF1739_water

Title:	piperophos_CONF1739_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366714
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_CONF1739_water
S	-0.001016	1.209011	0.713802
S	2.072383	1.612397	-1.969161
P	1.523750	0.471121	-0.523728
O	-1.655618	0.079362	-2.216587
O	2.603408	0.112957	0.599850
O	1.054727	-0.954207	-1.057307
N	-2.886711	-0.152400	-0.331577
C	-3.307336	0.289650	1.002034
C	-3.137250	-0.855610	2.000541
C	-3.835474	-2.132425	1.554572
C	-3.376138	-2.517723	0.156161
C	-3.544238	-1.362074	-0.818635
C	-4.720519	0.859280	0.976105
C	-1.966952	0.464134	-1.089570
C	-1.251921	1.677700	-0.528071
C	3.696356	0.977470	0.969901
C	0.603910	-2.044686	-0.224176
C	3.261341	2.128654	1.850192
C	1.710508	-3.036796	0.056717
C	4.470250	2.920019	2.325426
C	2.383641	-3.575708	-1.195674
H	-2.650195	1.091107	1.329160
H	-2.067333	-1.050856	2.123059
H	-3.509775	-0.525968	2.972613
H	-3.621291	-2.937473	2.259786
H	-4.920385	-1.994240	1.562091
H	-3.945030	-3.370718	-0.218854
H	-2.326151	-2.823534	0.180377
H	-4.607254	-1.154227	-0.968772
H	-3.135380	-1.619903	-1.790530
H	-4.791452	1.683648	0.265524
H	-4.975526	1.248781	1.962070
H	-5.475116	0.119292	0.710023
H	-1.912157	2.392487	-0.038684
H	-0.757160	2.202821	-1.344560
H	4.193003	1.340087	0.066969
H	4.393419	0.329110	1.499743
H	0.171248	-1.662415	0.703774
H	-0.199436	-2.516334	-0.791122
H	2.706021	1.743376	2.708401
H	2.585734	2.787085	1.298951
H	1.244786	-3.856951	0.609048
H	2.451184	-2.600700	0.729208
H	4.163904	3.748102	2.963321
H	5.154311	2.294931	2.901184
H	5.028309	3.338377	1.486673
H	1.655520	-4.008684	-1.883895
H	3.101227	-4.356047	-0.942592
H	2.927380	-2.797997	-1.731668

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	2.097826
S1	C15	1.823919
S2	P3	1.921662
P3	O6	1.592561
P3	O5	1.598865
O4	C14	1.230913
O5	C16	1.441824
O6	C17	1.444468
N7	C14	1.341873
N7	C8	1.466578
N7	C12	1.460438
C8	C13	1.523889
C8	H22	1.086821
C8	C9	1.528910
C9	C10	1.522058
C9	H24	1.091954
C9	H23	1.094465
C10	H26	1.093702
C10	H25	1.091468
C10	C11	1.521512
C11	H28	1.093883
C11	C12	1.521187
C11	H27	1.091730
C12	H29	1.093501
C12	H30	1.085459
C13	H31	1.090660
C13	H32	1.090352
C13	H33	1.089862
C14	C15	1.516342
C15	H35	1.089585
C15	H34	1.089189
C16	H36	1.092445
C16	C18	1.513068
C16	H37	1.089495
C17	H39	1.090525
C17	C19	1.512528
C17	H38	1.092895
C18	H40	1.092402
C18	C20	1.521041
C18	H41	1.092631
C19	H43	1.091341
C19	H42	1.092987
C19	C21	1.520532
C20	H46	1.090853
C20	H44	1.089256
C20	H45	1.090950
C21	H49	1.089851
C21	H48	1.089912
C21	H47	1.091456

Solvation input


CPCM Dielectric	-0.04470724Eh
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	-1968.77512850	Eh
Nuclear Repulsion	2457.84569178	Eh
Electronic Energy	-4426.62082027	Eh
One Electron Energy	-7595.68004893	Eh
Two Electron Energy	3169.05922866	Eh
Potential Energy	-3931.55998317	Eh
Kinetic Energy	1962.78485467	Eh
Virial Ratio	2.00305193
Dispersion correction	-0.027893858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.08272	7.50499	-1.57773
y	-12.89276	12.11987	-0.77289
z	17.97756	-14.12305	3.85451
μ [Debye]			10.76711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.7751285	Eh
Final Single Point Energy	-1968.80302236
CPCM Dielectric	-0.04470724	Eh
Nuclear Repulsion	2457.84569178	Eh
Dispersion correction	-0.027893858	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License