pyrazophos_CONF226_water

Title:	pyrazophos_CONF226_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397653
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_CONF226_water
S	5.198411	0.006201	-0.141478
P	3.345957	0.416348	0.103706
O	2.450223	-0.818521	-0.496154
O	2.768148	1.730740	-0.568934
O	2.811033	0.650776	1.578859
O	-4.271922	1.531860	0.510723
O	-5.586571	-0.222875	0.095000
N	-0.901047	-0.415915	-0.253828
N	-2.053055	-2.318237	-1.070811
N	0.332346	0.068250	-0.062704
C	-0.904489	-1.682257	-0.811001
C	-3.228875	-0.417653	-0.207237
C	-2.039399	0.214907	0.043811
C	-3.189282	-1.733156	-0.787720
C	1.106216	-0.900599	-0.504080
C	0.420229	-2.021494	-0.984385
C	-4.419088	-2.513882	-1.114489
C	-4.487415	0.278757	0.142101
C	3.244953	2.235123	-1.836727
C	3.333359	-0.068005	2.718505
C	-5.387387	2.333129	0.943062
C	2.847453	1.364813	-3.002389
C	2.956175	-1.528268	2.714408
C	-5.753948	2.062466	2.382806
H	-1.940522	1.199204	0.476862
H	0.826612	-2.930607	-1.392433
H	-4.994391	-2.747777	-0.219431
H	-5.076615	-1.968568	-1.790404
H	-4.131843	-3.447543	-1.591293
H	4.327970	2.359381	-1.786025
H	2.795557	3.222557	-1.919361
H	2.902685	0.442163	3.577494
H	4.416342	0.061471	2.755958
H	-5.042680	3.358125	0.821291
H	-6.236889	2.184309	0.275862
H	3.354435	0.399767	-2.992009
H	3.131073	1.872102	-3.925009
H	1.770820	1.197748	-3.031431
H	1.878866	-1.664509	2.619352
H	3.266394	-1.968943	3.662151
H	3.453643	-2.082871	1.918679
H	-6.533643	2.762596	2.684123
H	-6.138274	1.054309	2.532049
H	-4.900292	2.212398	3.043622

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	1.913092
P2	O4	1.585539
P2	O5	1.586561
P2	O3	1.639229
O3	C15	1.346534
O4	C19	1.445353
O5	C20	1.445083
O6	C21	1.439865
O6	C18	1.323853
O7	C18	1.209131
N8	C13	1.335055
N8	N10	1.338732
N8	C11	1.383501
N9	C14	1.308997
N9	C11	1.338348
N10	C15	1.316190
C11	C16	1.378413
C12	C13	1.370405
C12	C14	1.438428
C12	C18	1.480185
C13	H25	1.079884
C14	C17	1.492894
C15	C16	1.399170
C16	H26	1.076168
C17	H29	1.087003
C17	H28	1.089298
C17	H27	1.089408
C19	H30	1.091300
C19	C22	1.508050
C19	H31	1.088031
C20	H33	1.091338
C20	C23	1.508195
C20	H32	1.087940
C21	C24	1.510129
C21	H34	1.088241
C21	H35	1.090393
C22	H36	1.090162
C22	H37	1.090417
C22	H38	1.089905
C23	H39	1.090042
C23	H40	1.090251
C23	H41	1.090066
C24	H44	1.089902
C24	H42	1.090366
C24	H43	1.089202

Solvation input


CPCM Dielectric	-0.03631399Eh
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	-1825.70480054	Eh
Nuclear Repulsion	2495.37953225	Eh
Electronic Energy	-4321.08433280	Eh
One Electron Energy	-7467.40876036	Eh
Two Electron Energy	3146.32442756	Eh
Potential Energy	-3645.39883184	Eh
Kinetic Energy	1819.69403130	Eh
Virial Ratio	2.00330318
Dispersion correction	-0.020775325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.50394	14.01158	-1.49236
y	4.89132	-3.46265	1.42867
z	5.32148	-4.68904	0.63244
μ [Debye]			5.49182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70480054	Eh
Final Single Point Energy	-1825.72557587
CPCM Dielectric	-0.03631399	Eh
Nuclear Repulsion	2495.37953225	Eh
Dispersion correction	-0.020775325	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License