piperophos_CONF819_water

Title:	piperophos_CONF819_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366688
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_CONF819_water
S	0.019700	-1.687513	-0.021702
S	2.194798	-0.092644	-2.113983
P	1.518733	-0.266391	-0.319889
O	-1.422808	1.040332	-2.006755
O	0.877231	1.032219	0.353385
O	2.552872	-0.747063	0.803378
N	-2.601826	0.462702	-0.167960
C	-3.027436	-0.497018	0.855466
C	-4.556212	-0.566361	0.884711
C	-5.202975	0.803206	1.046239
C	-4.685304	1.758994	-0.019250
C	-3.165299	1.802542	-0.022700
C	-2.427569	-0.160664	2.216172
C	-1.748906	0.199525	-1.168735
C	-1.170158	-1.199303	-1.313079
C	0.998821	2.385245	-0.138637
C	3.768161	-1.465423	0.503090
C	2.042031	3.172150	0.620180
C	3.527675	-2.944148	0.302255
C	3.475005	2.712000	0.400262
C	2.931315	-3.640357	1.515366
H	-2.669806	-1.484405	0.573895
H	-4.902817	-1.023776	-0.046431
H	-4.857086	-1.235642	1.693435
H	-6.288648	0.710791	0.980257
H	-4.987424	1.209018	2.038770
H	-5.062081	2.769789	0.149672
H	-5.040476	1.447930	-1.006094
H	-2.802031	2.241594	0.911054
H	-2.801902	2.432398	-0.828533
H	-2.813577	0.769414	2.633144
H	-1.342814	-0.077128	2.153424
H	-2.660632	-0.957800	2.922703
H	-0.670487	-1.254810	-2.278822
H	-1.940861	-1.971388	-1.301465
H	0.012534	2.827922	-0.002087
H	1.219370	2.371803	-1.207991
H	4.244402	-1.022412	-0.373412
H	4.414121	-1.288402	1.362694
H	1.799059	3.172351	1.686129
H	1.936342	4.207899	0.285034
H	4.499079	-3.385128	0.064391
H	2.900414	-3.101674	-0.579536
H	4.173497	3.394103	0.885283
H	3.660142	1.720396	0.814301
H	3.725581	2.684373	-0.661692
H	2.824382	-4.710571	1.335469
H	1.942121	-3.254607	1.767164
H	3.568508	-3.515294	2.393080

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	2.087008
S1	C15	1.822571
S2	P3	1.925104
P3	O5	1.597251
P3	O6	1.600693
O4	C14	1.231086
O5	C16	1.444835
O6	C17	1.443309
N7	C12	1.460744
N7	C8	1.466154
N7	C14	1.341002
C8	C9	1.530627
C8	C13	1.524630
C8	H22	1.087251
C9	H24	1.092015
C9	H23	1.093796
C9	C10	1.523190
C10	H26	1.093738
C10	H25	1.091595
C10	C11	1.522097
C11	H27	1.091880
C11	C12	1.520633
C11	H28	1.093969
C12	H30	1.085423
C12	H29	1.093904
C13	H33	1.090381
C13	H32	1.089775
C13	H31	1.089914
C14	C15	1.520692
C15	H34	1.088766
C15	H35	1.090978
C16	H36	1.089665
C16	H37	1.091943
C16	C18	1.511062
C17	H38	1.091476
C17	C19	1.511554
C17	H39	1.089734
C18	C20	1.521025
C18	H40	1.093290
C18	H41	1.093741
C19	H43	1.093538
C19	H42	1.093009
C19	C21	1.520523
C20	H44	1.090138
C20	H45	1.090405
C20	H46	1.091466
C21	H49	1.091805
C21	H48	1.091197
C21	H47	1.090484

Solvation input


CPCM Dielectric	-0.03567254Eh
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	-1968.77403456	Eh
Nuclear Repulsion	2477.95330497	Eh
Electronic Energy	-4446.72733954	Eh
One Electron Energy	-7636.47535062	Eh
Two Electron Energy	3189.74801108	Eh
Potential Energy	-3931.54871019	Eh
Kinetic Energy	1962.77467563	Eh
Virial Ratio	2.00305657
Dispersion correction	-0.028726788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.45909	7.21673	-1.24236
y	4.16150	-4.75347	-0.59197
z	16.37502	-14.08509	2.28993
μ [Debye]			6.79077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77403456	Eh
Final Single Point Energy	-1968.80276135
CPCM Dielectric	-0.03567254	Eh
Nuclear Repulsion	2477.95330497	Eh
Dispersion correction	-0.028726788	Eh

Report data

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