piperophos_CONF1192_water

Title:	piperophos_CONF1192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366781
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_CONF1192_water
S	0.040107	-1.597942	0.188557
S	2.346315	-0.494939	-2.092694
P	1.691923	-0.418119	-0.282760
O	-1.211113	1.015346	-2.043823
O	1.203768	1.008713	0.246616
O	2.715076	-0.871161	0.862869
N	-2.447721	0.622911	-0.192445
C	-2.969437	-0.256236	0.860180
C	-4.498936	-0.271442	0.797092
C	-5.103137	1.126183	0.830812
C	-4.482777	1.997675	-0.252750
C	-2.965241	1.987912	-0.154162
C	-2.437929	0.139725	2.232218
C	-1.597053	0.250526	-1.159597
C	-1.082935	-1.178724	-1.184951
C	1.919180	2.229894	-0.054658
C	3.726792	-1.880906	0.669357
C	0.931695	3.368682	-0.135065
C	3.158320	-3.282685	0.635821
C	0.205860	3.658792	1.168934
C	4.274940	-4.314261	0.591436
H	-2.634785	-1.271305	0.661928
H	-4.803583	-0.775730	-0.124462
H	-4.874701	-0.876980	1.624537
H	-6.184823	1.064667	0.697373
H	-4.938970	1.586813	1.809089
H	-4.831620	3.028833	-0.168488
H	-4.783999	1.639076	-1.241255
H	-2.651300	2.460140	0.780349
H	-2.522470	2.563584	-0.960755
H	-2.789803	1.117022	2.561421
H	-1.348057	0.152626	2.238681
H	-2.766496	-0.591323	2.971462
H	-0.554434	-1.334501	-2.124043
H	-1.885787	-1.915725	-1.139031
H	2.453285	2.120042	-1.000707
H	2.654025	2.394416	0.735980
H	4.286023	-1.663067	-0.243473
H	4.402697	-1.758840	1.515540
H	0.218741	3.169744	-0.938572
H	1.499444	4.250515	-0.442329
H	2.515107	-3.404748	-0.238996
H	2.534963	-3.446091	1.518128
H	-0.480359	4.497117	1.049903
H	-0.379753	2.807336	1.515886
H	0.910609	3.919560	1.960226
H	4.918382	-4.245379	1.469795
H	4.902655	-4.186656	-0.291726
H	3.865739	-5.323611	0.560915

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	2.083895
S1	C15	1.823045
S2	P3	1.926134
P3	O5	1.598244
P3	O6	1.601423
O4	C14	1.231160
O5	C16	1.447019
O6	C17	1.442429
N7	C12	1.460315
N7	C14	1.340779
N7	C8	1.467347
C8	C9	1.530875
C8	C13	1.523737
C8	H22	1.087042
C9	H24	1.092035
C9	H23	1.093791
C9	C10	1.523007
C10	H26	1.093689
C10	H25	1.091620
C10	C11	1.522646
C11	C12	1.520766
C11	H27	1.091823
C11	H28	1.093833
C12	H29	1.093101
C12	H30	1.085374
C13	H33	1.090353
C13	H32	1.089968
C13	H31	1.089633
C14	C15	1.519117
C15	H34	1.088795
C15	H35	1.090803
C16	H37	1.091867
C16	H36	1.091945
C16	C18	1.509447
C17	C19	1.513033
C17	H39	1.089850
C17	H38	1.092452
C18	H41	1.092877
C18	H40	1.092476
C18	C20	1.520333
C19	H43	1.092585
C19	C21	1.520842
C19	H42	1.092670
C20	H44	1.089887
C20	H46	1.091244
C20	H45	1.090090
C21	H48	1.091002
C21	H49	1.089571
C21	H47	1.090998

Solvation input


CPCM Dielectric	-0.03777473Eh
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	-1968.77557409	Eh
Nuclear Repulsion	2460.59216731	Eh
Electronic Energy	-4429.36774140	Eh
One Electron Energy	-7601.85850383	Eh
Two Electron Energy	3172.49076243	Eh
Potential Energy	-3931.56035562	Eh
Kinetic Energy	1962.78478154	Eh
Virial Ratio	2.00305219
Dispersion correction	-0.028217759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.52998	12.27271	-1.25727
y	6.34339	-6.93248	-0.58910
z	15.17020	-12.68597	2.48423
μ [Debye]			7.23371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.77557409	Eh
Final Single Point Energy	-1968.80379185
CPCM Dielectric	-0.03777473	Eh
Nuclear Repulsion	2460.59216731	Eh
Dispersion correction	-0.028217759	Eh

Report data

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