piperophos_CONF1108_water

Title:	piperophos_CONF1108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366786
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_CONF1108_water
S	-0.361650	1.636257	0.713684
S	1.874371	1.482111	-1.861255
P	1.238283	0.680927	-0.230270
O	-1.691077	0.111119	-2.290973
O	2.243059	0.648681	1.014208
O	0.789646	-0.847498	-0.286095
N	-2.869449	-0.257418	-0.397137
C	-3.419242	0.180078	0.891157
C	-3.129931	-0.873924	1.960097
C	-3.589048	-2.266749	1.552262
C	-2.990051	-2.637153	0.203340
C	-3.306309	-1.578186	-0.840410
C	-4.900218	0.520232	0.772630
C	-2.059317	0.475604	-1.174259
C	-1.547216	1.808521	-0.658741
C	2.989023	1.826622	1.399799
C	0.977865	-1.741566	-1.404876
C	4.461247	1.643272	1.118747
C	2.103341	-2.716716	-1.149367
C	5.096634	0.492014	1.882210
C	3.483203	-2.083240	-1.069852
H	-2.909878	1.090082	1.195578
H	-2.052443	-0.889432	2.147970
H	-3.608445	-0.563362	2.891203
H	-3.296288	-2.992076	2.313635
H	-4.680700	-2.305327	1.491695
H	-3.377473	-3.596190	-0.146104
H	-1.904312	-2.744564	0.291903
H	-4.382674	-1.554335	-1.033748
H	-2.823544	-1.814723	-1.783356
H	-5.262795	0.903921	1.726559
H	-5.516832	-0.338654	0.508066
H	-5.059580	1.294580	0.021286
H	-2.341788	2.454747	-0.284263
H	-1.061972	2.332077	-1.480767
H	2.805861	1.963869	2.466308
H	2.607784	2.709504	0.880986
H	0.030428	-2.267729	-1.517695
H	1.157830	-1.165050	-2.314426
H	4.948674	2.581526	1.395840
H	4.612278	1.523674	0.043096
H	2.075527	-3.432202	-1.975489
H	1.893379	-3.291050	-0.243652
H	6.169114	0.449138	1.692144
H	4.957323	0.606854	2.958670
H	4.678589	-0.473162	1.594889
H	3.586929	-1.427998	-0.205093
H	3.703321	-1.495580	-1.962169
H	4.251868	-2.850980	-0.981335

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	2.088897
S1	C15	1.821755
S2	P3	1.925257
P3	O5	1.599794
P3	O6	1.593887
O4	C14	1.231057
O5	C16	1.446612
O6	C17	1.444457
N7	C14	1.340729
N7	C8	1.467439
N7	C12	1.460057
C8	C13	1.524153
C8	H22	1.086384
C8	C9	1.528808
C9	H23	1.093854
C9	H24	1.091963
C9	C10	1.522196
C10	H26	1.094011
C10	H25	1.091557
C10	C11	1.521705
C11	H28	1.094628
C11	C12	1.520146
C11	H27	1.091769
C12	H29	1.093851
C12	H30	1.085430
C13	H32	1.089905
C13	H33	1.090655
C13	H31	1.090257
C14	C15	1.518115
C15	H34	1.090498
C15	H35	1.088715
C16	C18	1.509984
C16	H36	1.090792
C16	H37	1.092699
C17	H39	1.091806
C17	H38	1.089593
C17	C19	1.510926
C18	H40	1.093017
C18	C20	1.520522
C18	H41	1.092767
C19	C21	1.520406
C19	H42	1.093239
C19	H43	1.092824
C20	H44	1.090035
C20	H45	1.091495
C20	H46	1.090358
C21	H47	1.089913
C21	H49	1.090003
C21	H48	1.090883

Solvation input


CPCM Dielectric	-0.03634230Eh
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	-1968.77501600	Eh
Nuclear Repulsion	2474.72399362	Eh
Electronic Energy	-4443.49900962	Eh
One Electron Energy	-7630.02159144	Eh
Two Electron Energy	3186.52258182	Eh
Potential Energy	-3931.56077436	Eh
Kinetic Energy	1962.78575835	Eh
Virial Ratio	2.00305141
Dispersion correction	-0.028717443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70233	0.35446	-1.34787
y	-16.27930	15.80509	-0.47421
z	10.94894	-8.56068	2.38825
μ [Debye]			7.07396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.775016	Eh
Final Single Point Energy	-1968.80373344
CPCM Dielectric	-0.0363423	Eh
Nuclear Repulsion	2474.72399362	Eh
Dispersion correction	-0.028717443	Eh

Report data

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