pyrazophos_CONF193_water

Title:	pyrazophos_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397658
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_CONF193_water
S	5.088234	-0.249924	-0.526040
P	3.240858	0.224798	-0.370648
O	2.303748	-1.061550	-0.729840
O	2.654497	1.310138	-1.369037
O	2.746973	0.750621	1.047622
O	-4.319765	1.374947	0.638440
O	-5.680149	-0.357033	0.308061
N	-1.018461	-0.631548	-0.267055
N	-2.199016	-2.660291	-0.586998
N	0.215548	-0.113879	-0.292648
C	-1.045486	-1.982555	-0.564313
C	-3.330071	-0.633043	0.005774
C	-2.136295	0.039355	0.018862
C	-3.316620	-2.034737	-0.316262
C	0.965749	-1.149419	-0.599891
C	0.265412	-2.345262	-0.787383
C	-4.553347	-2.868972	-0.365757
C	-4.566918	0.114839	0.322216
C	3.416491	2.463983	-1.790873
C	3.274474	0.242839	2.293446
C	-5.432891	2.220515	0.985818
C	3.609447	3.471649	-0.686253
C	2.814268	-1.162307	2.589981
C	-4.883234	3.580771	1.329590
H	-2.018143	1.088827	0.244351
H	0.653800	-3.316280	-1.042728
H	-5.067788	-2.883315	0.594468
H	-5.259764	-2.498469	-1.107585
H	-4.283420	-3.889088	-0.626698
H	2.836508	2.886966	-2.608251
H	4.374013	2.130571	-2.194029
H	2.910870	0.938589	3.046627
H	4.363564	0.306536	2.272368
H	-6.121857	2.278495	0.141639
H	-5.965784	1.789381	1.834628
H	4.080276	4.360546	-1.105574
H	4.261100	3.100042	0.104693
H	2.659067	3.772346	-0.246690
H	3.230175	-1.889719	1.892434
H	1.727414	-1.241758	2.575507
H	3.155394	-1.437213	3.588348
H	-5.710369	4.236593	1.599257
H	-4.202329	3.537657	2.179471
H	-4.362632	4.031977	0.485076

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	1.913715
P2	O3	1.631528
P2	O5	1.591195
P2	O4	1.586998
O3	C15	1.347163
O4	C19	1.445662
O5	C20	1.445053
O6	C21	1.440384
O6	C18	1.322480
O7	C18	1.209193
N8	C13	1.334696
N8	N10	1.338437
N8	C11	1.383587
N9	C14	1.309066
N9	C11	1.338085
N10	C15	1.315121
C11	C16	1.378322
C12	C13	1.370179
C12	C14	1.438275
C12	C18	1.479613
C13	H25	1.079906
C14	C17	1.492612
C15	C16	1.398451
C16	H26	1.076533
C17	H29	1.087008
C17	H28	1.089315
C17	H27	1.089444
C19	C22	1.507584
C19	H31	1.091122
C19	H30	1.087843
C20	H33	1.091155
C20	C23	1.508031
C20	H32	1.087914
C21	C24	1.506850
C21	H35	1.091022
C21	H34	1.091180
C22	H37	1.090110
C22	H38	1.089429
C22	H36	1.089793
C23	H39	1.090265
C23	H41	1.090265
C23	H40	1.089850
C24	H43	1.089857
C24	H42	1.089484
C24	H44	1.089870

Solvation input


CPCM Dielectric	-0.03670392Eh
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	-1825.70547790	Eh
Nuclear Repulsion	2483.06102623	Eh
Electronic Energy	-4308.76650413	Eh
One Electron Energy	-7442.78264417	Eh
Two Electron Energy	3134.01614004	Eh
Potential Energy	-3645.41045186	Eh
Kinetic Energy	1819.70497396	Eh
Virial Ratio	2.00329751
Dispersion correction	-0.020110616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.13685	9.93734	-1.19951
y	16.02877	-13.76735	2.26143
z	11.49274	-10.20097	1.29177
μ [Debye]			7.28816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.7054779	Eh
Final Single Point Energy	-1825.72558852
CPCM Dielectric	-0.03670392	Eh
Nuclear Repulsion	2483.06102623	Eh
Dispersion correction	-0.020110616	Eh

Report data

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