piperophos_CONF1167_water

Title:	piperophos_CONF1167_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366783
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_CONF1167_water
S	-0.305658	-1.888254	-0.131718
S	2.015382	-1.328119	-2.374967
P	1.163467	-0.587590	-0.816612
O	-0.337557	0.929536	2.243204
O	0.352708	0.775775	-1.018966
O	2.102614	-0.226132	0.430034
N	-2.271314	0.561277	1.130246
C	-3.258123	-0.328992	0.509401
C	-3.544280	0.141876	-0.915966
C	-3.956876	1.606423	-0.973011
C	-2.914790	2.471153	-0.278618
C	-2.630917	1.976585	1.131273
C	-4.514826	-0.445400	1.363045
C	-1.104481	0.165431	1.656399
C	-0.695462	-1.293386	1.552996
C	0.838948	1.831942	-1.881385
C	3.335995	-0.921323	0.702903
C	1.880613	2.707120	-1.222375
C	3.130868	-2.328899	1.219116
C	1.399413	3.399725	0.041936
C	4.471386	-2.964063	1.557110
H	-2.830994	-1.325368	0.440122
H	-2.640116	-0.004382	-1.514445
H	-4.316480	-0.498678	-1.347071
H	-4.076828	1.918105	-2.012374
H	-4.930819	1.746487	-0.494916
H	-3.246830	3.509717	-0.220461
H	-1.985428	2.467808	-0.855076
H	-3.510330	2.122384	1.764677
H	-1.822753	2.548392	1.577913
H	-5.194996	-1.165647	0.907867
H	-5.054810	0.495312	1.465658
H	-4.271694	-0.806162	2.362906
H	-1.477632	-1.969283	1.904194
H	0.172553	-1.447907	2.189601
H	-0.049408	2.411635	-2.132009
H	1.224552	1.390294	-2.802624
H	3.951477	-0.924943	-0.199722
H	3.837488	-0.306783	1.450098
H	2.157070	3.456560	-1.968864
H	2.789161	2.132638	-1.025140
H	2.622388	-2.934670	0.465331
H	2.489616	-2.308553	2.103650
H	2.159139	4.084042	0.419901
H	0.495961	3.982702	-0.147096
H	1.178584	2.691783	0.839486
H	5.116116	-3.021032	0.678848
H	4.337274	-3.977804	1.932661
H	5.002315	-2.395793	2.322323

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	C15	1.828682
S1	P3	2.078253
S2	P3	1.924217
P3	O5	1.599075
P3	O6	1.602116
O4	C14	1.231409
O5	C16	1.447648
O6	C17	1.441866
N7	C12	1.460278
N7	C14	1.339787
N7	C8	1.466908
C8	H22	1.086280
C8	C9	1.528160
C8	C13	1.523667
C9	H24	1.091995
C9	H23	1.094112
C9	C10	1.522625
C10	C11	1.521802
C10	H25	1.091700
C10	H26	1.093964
C11	H27	1.091901
C11	H28	1.093631
C11	C12	1.520846
C12	H29	1.093538
C12	H30	1.086085
C13	H32	1.089519
C13	H31	1.090217
C13	H33	1.090406
C14	C15	1.518597
C15	H34	1.091772
C15	H35	1.087471
C16	H36	1.089969
C16	C18	1.511720
C16	H37	1.091982
C17	H39	1.089704
C17	C19	1.513216
C17	H38	1.092503
C18	H40	1.093314
C18	H41	1.092882
C18	C20	1.519782
C19	H43	1.092712
C19	C21	1.521401
C19	H42	1.092567
C20	H44	1.090106
C20	H45	1.091705
C20	H46	1.089052
C21	H48	1.089355
C21	H49	1.091040
C21	H47	1.090993

Solvation input


CPCM Dielectric	-0.03795692Eh
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	-1968.77447846	Eh
Nuclear Repulsion	2512.38356003	Eh
Electronic Energy	-4481.15803849	Eh
One Electron Energy	-7705.29193807	Eh
Two Electron Energy	3224.13389957	Eh
Potential Energy	-3931.55766040	Eh
Kinetic Energy	1962.78318194	Eh
Virial Ratio	2.00305245
Dispersion correction	-0.030304194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.03871	6.43343	-1.60528
y	12.17758	-12.00865	0.16892
z	8.55110	-8.15131	0.39979
μ [Debye]			4.22679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77447846	Eh
Final Single Point Energy	-1968.80478265
CPCM Dielectric	-0.03795692	Eh
Nuclear Repulsion	2512.38356003	Eh
Dispersion correction	-0.030304194	Eh

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