pyrazophos_CONF247_water

Title:	pyrazophos_CONF247_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397647
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_CONF247_water
S	2.905155	1.476607	1.297421
P	3.236599	0.007520	0.113691
O	1.970434	-0.419875	-0.824541
O	3.602576	-1.397852	0.755530
O	4.353092	0.164989	-1.000501
O	-5.056608	0.719029	-1.454555
O	-6.012455	-0.396127	0.221146
N	-1.355891	-0.285153	-0.404277
N	-2.072939	-1.129479	1.691685
N	-0.252966	-0.056917	-1.126046
C	-1.088772	-0.852164	0.828368
C	-3.633605	-0.296600	0.078366
C	-2.608083	-0.011657	-0.783098
C	-3.310922	-0.869852	1.357199
C	0.709800	-0.493970	-0.344229
C	0.279669	-1.007519	0.884095
C	-4.342833	-1.183689	2.388970
C	-5.020340	-0.009489	-0.352148
C	4.344106	-1.513850	1.991923
C	4.457837	1.352392	-1.825539
C	-6.343196	1.042388	-2.015444
C	5.796418	-1.146297	1.825446
C	5.500732	2.295485	-1.285131
C	-6.106769	1.870083	-3.251460
H	-2.727216	0.419442	-1.766197
H	0.860196	-1.423902	1.689445
H	-4.956017	-0.314697	2.624614
H	-5.014226	-1.975476	2.058288
H	-3.847493	-1.513453	3.298659
H	4.233383	-2.557343	2.279072
H	3.863572	-0.900220	2.755655
H	3.486673	1.843799	-1.912401
H	4.730604	0.986428	-2.813648
H	-6.877142	0.121485	-2.255976
H	-6.930129	1.596101	-1.280786
H	6.319216	-1.355182	2.759061
H	5.931055	-0.086639	1.605903
H	6.270861	-1.731426	1.038188
H	5.623727	3.123639	-1.983455
H	6.466764	1.802261	-1.178296
H	5.208108	2.708849	-0.320877
H	-5.586290	2.799596	-3.021117
H	-5.534124	1.323873	-4.000820
H	-7.069404	2.128644	-3.691777

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	1.915539
P2	O5	1.585174
P2	O3	1.632826
P2	O4	1.587755
O3	C15	1.351069
O4	C19	1.446371
O5	C20	1.449684
O6	C21	1.440301
O6	C18	1.321876
O7	C18	1.209317
N8	C13	1.336522
N8	N10	1.337717
N8	C11	1.382848
N9	C14	1.308392
N9	C11	1.338209
N10	C15	1.314980
C11	C16	1.378358
C12	C13	1.369309
C12	C14	1.438108
C12	C18	1.480138
C13	H25	1.080057
C14	C17	1.492610
C15	C16	1.399116
C16	H26	1.076557
C17	H29	1.087033
C17	H27	1.089344
C17	H28	1.089516
C19	C22	1.507322
C19	H31	1.091211
C19	H30	1.087930
C20	H33	1.088435
C20	H32	1.091872
C20	C23	1.506352
C21	H35	1.091243
C21	C24	1.506225
C21	H34	1.091337
C22	H37	1.090505
C22	H36	1.090224
C22	H38	1.089609
C23	H40	1.089909
C23	H39	1.090240
C23	H41	1.089167
C24	H42	1.089932
C24	H43	1.089866
C24	H44	1.089678

Solvation input


CPCM Dielectric	-0.03559956Eh
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	-1825.70657003	Eh
Nuclear Repulsion	2440.09061944	Eh
Electronic Energy	-4265.79718947	Eh
One Electron Energy	-7357.00932140	Eh
Two Electron Energy	3091.21213193	Eh
Potential Energy	-3645.41003750	Eh
Kinetic Energy	1819.70346746	Eh
Virial Ratio	2.00329895
Dispersion correction	-0.019677188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.57176	-1.35714	0.21462
y	6.35009	-5.99166	0.35843
z	-4.05087	2.96417	-1.08670
μ [Debye]			2.95925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70657003	Eh
Final Single Point Energy	-1825.72624722
CPCM Dielectric	-0.03559956	Eh
Nuclear Repulsion	2440.09061944	Eh
Dispersion correction	-0.019677188	Eh

Report data

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