piperophos_CONF1233_water

Title:	piperophos_CONF1233_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366774
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_CONF1233_water
S	-0.374548	1.698964	0.436966
S	1.847390	1.117033	-2.080227
P	1.229617	0.600230	-0.332790
O	-1.670566	-0.305572	-2.279336
O	2.246201	0.772390	0.891196
O	0.790201	-0.917869	-0.128701
N	-2.866394	-0.327610	-0.360889
C	-3.455780	0.339411	0.804440
C	-3.110273	-0.435697	2.075624
C	-3.468407	-1.912604	1.977142
C	-2.841445	-2.521792	0.731269
C	-3.223502	-1.734598	-0.512592
C	-4.955561	0.541311	0.618412
C	-2.048598	0.254327	-1.250528
C	-1.532919	1.654732	-0.969370
C	3.013590	1.978196	1.079932
C	0.984994	-1.990680	-1.074841
C	4.080446	1.719666	2.117772
C	2.201390	-2.827044	-0.744704
C	5.105716	0.674703	1.704842
C	3.538214	-2.144813	-0.990547
H	-3.015869	1.328550	0.900966
H	-2.037107	-0.334644	2.260445
H	-3.622240	0.033552	2.918376
H	-3.125489	-2.436053	2.871542
H	-4.554269	-2.039015	1.941253
H	-3.159879	-3.557846	0.601167
H	-1.751229	-2.531781	0.828600
H	-4.298216	-1.819497	-0.695480
H	-2.723910	-2.135608	-1.389154
H	-5.508786	-0.395741	0.559746
H	-5.159864	1.111360	-0.288596
H	-5.354501	1.105077	1.461986
H	-2.321631	2.368430	-0.730068
H	-1.020745	2.020954	-1.857707
H	2.346162	2.779396	1.406081
H	3.463686	2.275608	0.129326
H	0.079332	-2.592506	-1.007670
H	1.050131	-1.586431	-2.086921
H	3.612672	1.444070	3.066111
H	4.577813	2.677115	2.289556
H	2.130358	-3.720146	-1.370977
H	2.134171	-3.176702	0.288544
H	5.566764	0.928753	0.748557
H	5.902489	0.604001	2.445290
H	4.665244	-0.317898	1.609015
H	4.357879	-2.840371	-0.809014
H	3.695757	-1.288684	-0.334610
H	3.622702	-1.794977	-2.019918

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	2.091192
S1	C15	1.822515
S2	P3	1.924127
P3	O5	1.600382
P3	O6	1.593538
O4	C14	1.230789
O5	C16	1.441692
O6	C17	1.443623
N7	C14	1.341230
N7	C8	1.466385
N7	C12	1.459505
C8	H22	1.086846
C8	C13	1.524701
C8	C9	1.528423
C9	H23	1.093643
C9	C10	1.522896
C9	H24	1.092033
C10	H25	1.091578
C10	H26	1.093784
C10	C11	1.521969
C11	H28	1.094598
C11	H27	1.091666
C11	C12	1.520800
C12	H29	1.093465
C12	H30	1.085708
C13	H32	1.090577
C13	H33	1.090230
C13	H31	1.089755
C14	C15	1.518588
C15	H35	1.088845
C15	H34	1.090274
C16	H36	1.092591
C16	H37	1.093020
C16	C18	1.510672
C17	H39	1.091772
C17	H38	1.089463
C17	C19	1.512651
C18	H41	1.092516
C18	H40	1.092755
C18	C20	1.521065
C19	H43	1.092877
C19	H42	1.093112
C19	C21	1.520847
C20	H45	1.090004
C20	H44	1.091599
C20	H46	1.090163
C21	H47	1.090232
C21	H49	1.090472
C21	H48	1.089968

Solvation input


CPCM Dielectric	-0.03618625Eh
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	-1968.77480210	Eh
Nuclear Repulsion	2476.22187021	Eh
Electronic Energy	-4444.99667231	Eh
One Electron Energy	-7633.01361487	Eh
Two Electron Energy	3188.01694256	Eh
Potential Energy	-3931.55995818	Eh
Kinetic Energy	1962.78515608	Eh
Virial Ratio	2.00305161
Dispersion correction	-0.028613362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.41040	0.09682	-1.31358
y	-14.09889	14.03106	-0.06783
z	14.04047	-11.50717	2.53330
μ [Debye]			7.25536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.7748021	Eh
Final Single Point Energy	-1968.80341546
CPCM Dielectric	-0.03618625	Eh
Nuclear Repulsion	2476.22187021	Eh
Dispersion correction	-0.028613362	Eh

Report data

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