piperophos_CONF1723_water

Title:	piperophos_CONF1723_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366719
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_CONF1723_water
S	-0.450114	-1.971111	-0.472106
S	1.661945	-1.213931	-2.856014
P	1.069158	-0.703210	-1.099441
O	-0.064695	0.529504	2.166751
O	0.403927	0.737934	-0.944920
O	2.174704	-0.674979	0.058389
N	-2.171437	0.383046	1.357593
C	-3.222327	-0.308116	0.600259
C	-3.443996	0.420125	-0.727167
C	-3.736580	1.903132	-0.535546
C	-2.650188	2.555549	0.309457
C	-2.441689	1.795934	1.610406
C	-4.500975	-0.458944	1.414920
C	-0.958597	-0.122495	1.626053
C	-0.671840	-1.578246	1.301312
C	1.068763	1.949881	-1.369401
C	3.087930	-1.776558	0.237811
C	1.753915	2.650619	-0.217119
C	3.937908	-1.505189	1.456410
C	2.300916	3.996511	-0.667792
C	3.154868	-1.433112	2.758348
H	-2.880251	-1.312797	0.368306
H	-2.545330	0.301580	-1.339450
H	-4.258799	-0.070083	-1.264321
H	-3.808537	2.394415	-1.507637
H	-4.707692	2.037222	-0.050564
H	-2.910375	3.589199	0.545962
H	-1.708740	2.585585	-0.247091
H	-3.334379	1.873480	2.235584
H	-1.623484	2.222307	2.182177
H	-4.970928	0.491850	1.663513
H	-4.312081	-0.996625	2.344158
H	-5.223669	-1.038002	0.839624
H	-1.476067	-2.241528	1.624700
H	0.225084	-1.875455	1.840609
H	0.281378	2.576543	-1.787778
H	1.776108	1.726094	-2.172218
H	2.520593	-2.704001	0.361730
H	3.707084	-1.873122	-0.656009
H	2.567078	2.032327	0.167374
H	1.042477	2.793791	0.599653
H	4.511164	-0.587546	1.302219
H	4.668143	-2.316164	1.508811
H	1.503293	4.656084	-1.012351
H	2.813997	4.500053	0.150655
H	3.015841	3.885217	-1.484452
H	2.452849	-0.600085	2.769572
H	3.828133	-1.301430	3.605273
H	2.587020	-2.349649	2.929375

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	1.829895
S1	P3	2.075888
S2	P3	1.922962
P3	O6	1.601124
P3	O5	1.594774
O4	C14	1.231470
O5	C16	1.446031
O6	C17	1.442099
N7	C14	1.341128
N7	C8	1.468206
N7	C12	1.460549
C8	C9	1.530206
C8	H22	1.086371
C8	C13	1.523602
C9	C10	1.523691
C9	H24	1.092127
C9	H23	1.093867
C10	C11	1.523130
C10	H25	1.091557
C10	H26	1.093730
C11	H27	1.091817
C11	H28	1.094062
C11	C12	1.520840
C12	H30	1.085438
C12	H29	1.092592
C13	H32	1.090076
C13	H33	1.090211
C13	H31	1.089341
C14	C15	1.518847
C15	H35	1.087955
C15	H34	1.091469
C16	H36	1.089826
C16	H37	1.093130
C16	C18	1.512687
C17	C19	1.510327
C17	H38	1.094248
C17	H39	1.091600
C18	C20	1.521099
C18	H41	1.092593
C18	H40	1.091492
C19	H42	1.092916
C19	C21	1.520983
C19	H43	1.092552
C20	H45	1.089340
C20	H44	1.090853
C20	H46	1.091072
C21	H48	1.089912
C21	H47	1.089445
C21	H49	1.091669

Solvation input


CPCM Dielectric	-0.03762445Eh
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	-1968.77712826	Eh
Nuclear Repulsion	2506.19406567	Eh
Electronic Energy	-4474.97119393	Eh
One Electron Energy	-7692.86939822	Eh
Two Electron Energy	3217.89820429	Eh
Potential Energy	-3931.55284545	Eh
Kinetic Energy	1962.77571718	Eh
Virial Ratio	2.00305761
Dispersion correction	-0.030070607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.80449	5.21070	-1.59379
y	17.51555	-17.33625	0.17930
z	15.08567	-14.02644	1.05923
μ [Debye]			4.88546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77712826	Eh
Final Single Point Energy	-1968.80719887
CPCM Dielectric	-0.03762445	Eh
Nuclear Repulsion	2506.19406567	Eh
Dispersion correction	-0.030070607	Eh

Report data

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