pyrazophos_CONF155_water

Title:	pyrazophos_CONF155_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397662
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_CONF155_water
S	3.057221	1.829046	1.005053
P	3.341047	0.082064	0.274957
O	2.098109	-0.535746	-0.584372
O	3.587780	-1.120871	1.281185
O	4.513608	-0.099392	-0.776997
O	-4.889864	-0.015442	-1.907666
O	-5.928826	-0.280736	0.049380
N	-1.244362	-0.380177	-0.383913
N	-2.063833	-0.536029	1.834724
N	-0.106469	-0.360489	-1.086490
C	-1.037879	-0.512788	0.977104
C	-3.545771	-0.306493	-0.032655
C	-2.477105	-0.281276	-0.889664
C	-3.285648	-0.436832	1.376059
C	0.818624	-0.492043	-0.160233
C	0.327517	-0.595914	1.146071
C	-4.366380	-0.461442	2.404848
C	-4.910587	-0.200754	-0.597274
C	4.308825	-0.951574	2.522289
C	4.922717	0.944000	-1.689746
C	-6.136286	0.133678	-2.612090
C	5.781410	-0.707839	2.308095
C	3.940385	1.142264	-2.816506
C	-6.665992	1.545484	-2.529352
H	-2.546339	-0.186765	-1.963152
H	0.866105	-0.715369	2.070354
H	-3.915349	-0.523235	3.391905
H	-4.985032	0.434019	2.362305
H	-5.025922	-1.318631	2.274172
H	4.140970	-1.880341	3.063409
H	3.851450	-0.140772	3.092127
H	5.888638	0.613705	-2.065894
H	5.076467	1.868474	-1.130664
H	-5.895357	-0.125548	-3.641176
H	-6.863787	-0.591729	-2.247029
H	6.278986	-0.706559	3.278153
H	5.977086	0.257378	1.839750
H	6.234326	-1.491412	1.701329
H	3.751667	0.212880	-3.353015
H	4.361110	1.857169	-3.523992
H	2.989756	1.547347	-2.469222
H	-6.933312	1.830405	-1.512631
H	-5.942192	2.263719	-2.914128
H	-7.565197	1.619791	-3.141281

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	1.914561
P2	O5	1.585696
P2	O3	1.632492
P2	O4	1.587585
O3	C15	1.348661
O4	C19	1.445305
O5	C20	1.445388
O6	C18	1.323593
O6	C21	1.439451
O7	C18	1.208871
N8	C11	1.382964
N8	C13	1.336122
N8	N10	1.337461
N9	C11	1.337398
N9	C14	1.308834
N10	C15	1.315696
C11	C16	1.378320
C12	C13	1.370090
C12	C14	1.438446
C12	C18	1.480776
C13	H25	1.079862
C14	C17	1.492312
C15	C16	1.399430
C16	H26	1.076404
C17	H27	1.086982
C17	H29	1.089424
C17	H28	1.089216
C19	C22	1.507910
C19	H31	1.091470
C19	H30	1.087931
C20	H33	1.091267
C20	C23	1.507937
C20	H32	1.087927
C21	H34	1.088238
C21	C24	1.510176
C21	H35	1.090295
C22	H36	1.090228
C22	H38	1.089626
C22	H37	1.090541
C23	H40	1.090245
C23	H41	1.090135
C23	H39	1.089592
C24	H44	1.090206
C24	H43	1.089863
C24	H42	1.089202

Solvation input


CPCM Dielectric	-0.03495560Eh
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	-1825.70652369	Eh
Nuclear Repulsion	2450.53967547	Eh
Electronic Energy	-4276.24619916	Eh
One Electron Energy	-7378.00673661	Eh
Two Electron Energy	3101.76053745	Eh
Potential Energy	-3645.41722251	Eh
Kinetic Energy	1819.71069882	Eh
Virial Ratio	2.00329493
Dispersion correction	-0.020001076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.12358	3.42586	0.30228
y	4.30798	-4.40045	-0.09247
z	-5.02125	3.95823	-1.06302
μ [Debye]			2.81892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70652369	Eh
Final Single Point Energy	-1825.72652477
CPCM Dielectric	-0.0349556	Eh
Nuclear Repulsion	2450.53967547	Eh
Dispersion correction	-0.020001076	Eh

Report data

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