pyrazophos_CONF250_water

Title:	pyrazophos_CONF250_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397645
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_CONF250_water
S	5.187058	0.149547	-0.239435
P	3.332539	0.509108	0.062979
O	2.444485	-0.608010	-0.742512
O	2.764053	1.923119	-0.376937
O	2.782655	0.490752	1.550256
O	-4.356810	1.276909	0.687364
O	-5.516999	-0.621829	0.563298
N	-0.896134	-0.446360	-0.245744
N	-1.966242	-2.438847	-0.954087
N	0.308519	0.129736	-0.160256
C	-0.850421	-1.719808	-0.785019
C	-3.205056	-0.617283	-0.015458
C	-2.051109	0.104429	0.135263
C	-3.116657	-1.932668	-0.589186
C	1.114726	-0.792178	-0.641904
C	0.478608	-1.967966	-1.052760
C	-4.313298	-2.791854	-0.831042
C	-4.480041	-0.014246	0.430892
C	3.197815	2.585801	-1.586148
C	3.260040	-0.448778	2.540061
C	-5.514159	1.989032	1.164006
C	2.734019	1.886534	-2.840115
C	2.832882	-1.868268	2.264046
C	-5.103807	3.416654	1.414652
H	-1.992763	1.098953	0.552355
H	0.918795	-2.855327	-1.474003
H	-4.006288	-3.690635	-1.359715
H	-4.788397	-3.089361	0.103122
H	-5.065088	-2.278501	-1.429279
H	4.284538	2.684199	-1.567441
H	2.767183	3.582022	-1.514997
H	2.834872	-0.092383	3.475705
H	4.345635	-0.370189	2.611033
H	-6.304053	1.935835	0.412863
H	-5.880316	1.521182	2.079353
H	3.233779	0.929984	-2.992673
H	2.972474	2.517450	-3.696555
H	1.656278	1.724782	-2.835121
H	1.753141	-1.949286	2.142482
H	3.117218	-2.484832	3.116749
H	3.320666	-2.287103	1.383755
H	-5.969911	3.973655	1.770755
H	-4.327445	3.485542	2.176592
H	-4.747894	3.901468	0.505733

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	1.913107
P2	O5	1.585781
P2	O4	1.586231
P2	O3	1.638722
O3	C15	1.346216
O4	C19	1.445506
O5	C20	1.445796
O6	C21	1.440057
O6	C18	1.322137
O7	C18	1.209120
N8	C13	1.335104
N8	C11	1.383682
N8	N10	1.338052
N9	C14	1.308749
N9	C11	1.338155
N10	C15	1.316009
C11	C16	1.378255
C12	C13	1.369372
C12	C14	1.437782
C12	C18	1.479347
C13	H25	1.080022
C14	C17	1.492865
C15	C16	1.398544
C16	H26	1.076392
C17	H27	1.086995
C17	H29	1.089315
C17	H28	1.089446
C19	H30	1.091329
C19	C22	1.508812
C19	H31	1.087641
C20	C23	1.507846
C20	H33	1.090747
C20	H32	1.087757
C21	C24	1.506425
C21	H35	1.091245
C21	H34	1.091320
C22	H37	1.090140
C22	H38	1.089823
C22	H36	1.089964
C23	H40	1.090000
C23	H39	1.089579
C23	H41	1.090077
C24	H43	1.089971
C24	H42	1.089585
C24	H44	1.089886

Solvation input


CPCM Dielectric	-0.03701176Eh
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	-1825.70578518	Eh
Nuclear Repulsion	2498.55177463	Eh
Electronic Energy	-4324.25755981	Eh
One Electron Energy	-7473.60466709	Eh
Two Electron Energy	3149.34710728	Eh
Potential Energy	-3645.41788817	Eh
Kinetic Energy	1819.71210300	Eh
Virial Ratio	2.00329375
Dispersion correction	-0.020864370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.85525	13.22069	-1.63457
y	7.13641	-5.79602	1.34039
z	3.17172	-2.61371	0.55801
μ [Debye]			5.55708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70578518	Eh
Final Single Point Energy	-1825.72664955
CPCM Dielectric	-0.03701176	Eh
Nuclear Repulsion	2498.55177463	Eh
Dispersion correction	-0.020864370	Eh

Report data

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