pyrazophos_CONF278_water

Title:	pyrazophos_CONF278_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397632
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_CONF278_water
S	3.463352	-0.615735	-2.156127
P	3.336695	0.104112	-0.390645
O	1.928588	0.825696	0.002952
O	4.342079	1.297210	-0.137326
O	3.439087	-0.914506	0.828529
O	-5.171392	1.205868	0.249050
O	-5.933867	-0.885015	0.136384
N	-1.352722	0.172825	0.014118
N	-1.872784	-2.112664	-0.334105
N	-0.317744	1.014145	0.107783
C	-0.967841	-1.136281	-0.206160
C	-3.588169	-0.475914	-0.000635
C	-2.641037	0.506811	0.118161
C	-3.145863	-1.822687	-0.240599
C	0.724212	0.226574	-0.050802
C	0.410202	-1.124034	-0.249347
C	-4.085987	-2.969639	-0.408414
C	-5.013241	-0.101283	0.131811
C	4.470286	2.008513	1.122651
C	4.310734	-2.065196	0.814511
C	-6.504168	1.726162	0.407003
C	3.886096	3.392358	1.004474
C	5.764808	-1.684709	0.938595
C	-6.392716	3.222186	0.547366
H	-2.851363	1.550805	0.297121
H	1.062018	-1.965762	-0.405967
H	-3.514895	-3.869455	-0.621731
H	-4.674738	-3.141707	0.491905
H	-4.785010	-2.801388	-1.226750
H	5.539290	2.048465	1.324627
H	4.002556	1.448609	1.933401
H	4.126397	-2.641213	-0.094158
H	3.988906	-2.663011	1.664753
H	-7.104083	1.457958	-0.464328
H	-6.966744	1.283514	1.290681
H	2.809592	3.368812	0.839865
H	4.353095	3.955710	0.196985
H	4.069562	3.930636	1.934734
H	5.942414	-1.063138	1.816289
H	6.130647	-1.158636	0.056250
H	6.357582	-2.593144	1.046957
H	-5.810826	3.503069	1.425152
H	-5.940138	3.677844	-0.333345
H	-7.391571	3.641883	0.663188

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	1.910798
P2	O4	1.580649
P2	O3	1.630450
P2	O5	1.591996
O3	C15	1.346239
O4	C19	1.452560
O5	C20	1.443625
O6	C21	1.439426
O6	C18	1.321893
O7	C18	1.209053
N8	C13	1.334963
N8	C11	1.382177
N8	N10	1.337076
N9	C11	1.337391
N9	C14	1.309030
N10	C15	1.315709
C11	C16	1.378774
C12	C13	1.370007
C12	C18	1.479433
C12	C14	1.437712
C13	H25	1.079901
C14	C17	1.492479
C15	C16	1.400773
C16	H26	1.076058
C17	H27	1.086885
C17	H29	1.089319
C17	H28	1.089408
C19	C22	1.506742
C19	H30	1.088651
C19	H31	1.090678
C20	H32	1.091538
C20	C23	1.508144
C20	H33	1.088057
C21	C24	1.506722
C21	H35	1.091238
C21	H34	1.091352
C22	H38	1.090315
C22	H36	1.089271
C22	H37	1.089721
C23	H39	1.090065
C23	H41	1.090127
C23	H40	1.090469
C24	H42	1.089954
C24	H44	1.089620
C24	H43	1.090001

Solvation input


CPCM Dielectric	-0.03794928Eh
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	-1825.70737490	Eh
Nuclear Repulsion	2441.59105877	Eh
Electronic Energy	-4267.29843366	Eh
One Electron Energy	-7359.64335153	Eh
Two Electron Energy	3092.34491787	Eh
Potential Energy	-3645.41655639	Eh
Kinetic Energy	1819.70918149	Eh
Virial Ratio	2.00329624
Dispersion correction	-0.019958728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.17906	3.10113	-0.07793
y	7.44590	-6.47241	0.97349
z	11.90517	-9.56443	2.34074
μ [Debye]			6.44676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.7073749	Eh
Final Single Point Energy	-1825.72733362
CPCM Dielectric	-0.03794928	Eh
Nuclear Repulsion	2441.59105877	Eh
Dispersion correction	-0.019958728	Eh

Report data

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