pyrazophos_CONF239_water

Title:	pyrazophos_CONF239_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397650
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20N3O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pyrazophos_CONF239_water
S	3.247735	0.042851	2.076842
P	3.274877	-0.024690	0.163658
O	1.935879	0.524782	-0.586596
O	3.404814	-1.447913	-0.526104
O	4.365032	0.832793	-0.599820
O	-5.109091	1.573617	-0.710630
O	-6.042989	-0.294092	0.077085
N	-1.388927	0.266011	-0.280476
N	-2.089437	-1.689389	0.860752
N	-0.289457	0.911668	-0.685373
C	-1.110045	-0.918041	0.375639
C	-3.668572	-0.097539	0.020266
C	-2.646673	0.676541	-0.462386
C	-3.334703	-1.317954	0.703457
C	0.684543	0.122313	-0.286931
C	0.263588	-1.036723	0.376605
C	-4.362699	-2.231586	1.283070
C	-5.060445	0.356942	-0.191876
C	4.190820	-2.517546	0.047890
C	4.855194	2.111885	-0.135159
C	-6.393571	2.142850	-1.023579
C	5.672291	-2.239374	0.002179
C	6.355921	2.128714	-0.253326
C	-6.932292	1.638755	-2.340899
H	-2.772503	1.609308	-0.991574
H	0.846643	-1.837556	0.797172
H	-5.010869	-2.646419	0.512023
H	-3.862698	-3.053205	1.789604
H	-4.999663	-1.717868	2.001936
H	3.938301	-3.389931	-0.551150
H	3.852963	-2.698850	1.069633
H	4.545401	2.276229	0.898309
H	4.394047	2.880573	-0.754929
H	-7.092257	1.960342	-0.206528
H	-6.207468	3.214134	-1.069990
H	6.007714	-2.010552	-1.009001
H	6.203913	-3.130638	0.336547
H	5.960553	-1.420683	0.662357
H	6.682454	1.967804	-1.280500
H	6.812638	1.371085	0.383641
H	6.726130	3.103026	0.065547
H	-6.237595	1.837177	-3.156862
H	-7.150580	0.572038	-2.320585
H	-7.862341	2.162722	-2.562773

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	P2	1.914568
P2	O4	1.586890
P2	O5	1.583229
P2	O3	1.630250
O3	C15	1.348192
O4	C19	1.446164
O5	C20	1.446459
O6	C21	1.439393
O6	C18	1.323545
O7	C18	1.208957
N8	C11	1.382115
N8	C13	1.335497
N8	N10	1.337778
N9	C14	1.308966
N9	C11	1.337730
N10	C15	1.315490
C11	C16	1.378751
C12	C18	1.479482
C12	C14	1.437926
C12	C13	1.369829
C13	H25	1.079781
C14	C17	1.492465
C15	C16	1.400303
C16	H26	1.076180
C17	H27	1.089369
C17	H28	1.087031
C17	H29	1.089219
C19	C22	1.508054
C19	H30	1.087966
C19	H31	1.091319
C20	C23	1.505466
C20	H32	1.091346
C20	H33	1.089795
C21	H35	1.088319
C21	C24	1.509856
C21	H34	1.090433
C22	H36	1.089657
C22	H38	1.090498
C22	H37	1.090310
C23	H41	1.089963
C23	H40	1.090100
C23	H39	1.089772
C24	H43	1.089012
C24	H44	1.090303
C24	H42	1.089849

Solvation input


CPCM Dielectric	-0.03514577Eh
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	-1825.70609534	Eh
Nuclear Repulsion	2429.66411232	Eh
Electronic Energy	-4255.37020766	Eh
One Electron Energy	-7336.12516449	Eh
Two Electron Energy	3080.75495683	Eh
Potential Energy	-3645.42316024	Eh
Kinetic Energy	1819.71706490	Eh
Virial Ratio	2.00329119
Dispersion correction	-0.019615250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.58596	-1.27294	0.31302
y	1.05107	-0.32872	0.72235
z	-5.51539	4.57420	-0.94119
μ [Debye]			3.11887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70609534	Eh
Final Single Point Energy	-1825.72571059
CPCM Dielectric	-0.03514577	Eh
Nuclear Repulsion	2429.66411232	Eh
Dispersion correction	-0.019615250	Eh

Report data

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