pyrazophos_CONF272_water

Title:	pyrazophos_CONF272_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397635
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_CONF272_water
S	3.287289	-0.254755	-2.209038
P	3.347749	0.136052	-0.339845
O	1.992178	0.762784	0.315696
O	4.389801	1.267579	0.028100
O	3.570921	-1.087187	0.656133
O	-5.110051	1.369109	-0.236484
O	-5.913101	-0.698714	0.012084
N	-1.309253	0.227075	0.091235
N	-1.877759	-2.055846	-0.203685
N	-0.254505	1.038659	0.227966
C	-0.953032	-1.101565	-0.050432
C	-3.557609	-0.354813	-0.076347
C	-2.591704	0.604370	0.075298
C	-3.143800	-1.724639	-0.215588
C	0.768652	0.212347	0.178197
C	0.424310	-1.133400	0.006851
C	-4.107825	-2.848846	-0.401937
C	-4.978336	0.060850	-0.089406
C	4.619012	1.751798	1.379306
C	4.454742	-2.184940	0.342031
C	-6.433276	1.937694	-0.239998
C	4.020811	3.123262	1.557339
C	5.905980	-1.774967	0.332081
C	-6.982706	2.123025	1.154318
H	-2.783069	1.661060	0.192035
H	1.058494	-1.999943	-0.061406
H	-4.734057	-2.988248	0.478574
H	-4.770240	-2.678412	-1.249445
H	-3.553365	-3.767488	-0.575465
H	5.700866	1.777597	1.496390
H	4.224407	1.049381	2.114372
H	4.157316	-2.616837	-0.614944
H	4.262718	-2.920913	1.119935
H	-6.308679	2.900018	-0.732696
H	-7.097427	1.330671	-0.856081
H	2.934160	3.109339	1.485459
H	4.412203	3.828250	0.824321
H	4.283832	3.494189	2.548270
H	6.193522	-1.296007	1.268240
H	6.140793	-1.102458	-0.493371
H	6.520626	-2.667094	0.210735
H	-7.154306	1.176531	1.664988
H	-6.319276	2.734682	1.765366
H	-7.940355	2.639768	1.085478

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	1.910567
P2	O4	1.581648
P2	O3	1.630981
P2	O5	1.593139
O3	C15	1.348667
O4	C19	1.453535
O5	C20	1.443905
O6	C21	1.440217
O6	C18	1.323073
O7	C18	1.208728
N8	C13	1.336894
N8	C11	1.382840
N8	N10	1.337855
N9	C14	1.308701
N9	C11	1.337632
N10	C15	1.316100
C11	C16	1.378900
C12	C13	1.369672
C12	C18	1.480342
C12	C14	1.437724
C13	H25	1.080205
C14	C17	1.492619
C15	C16	1.399631
C16	H26	1.075986
C17	H29	1.086941
C17	H28	1.089087
C17	H27	1.089449
C19	H30	1.088477
C19	C22	1.506802
C19	H31	1.090608
C20	C23	1.508068
C20	H33	1.087963
C20	H32	1.091237
C21	H34	1.088275
C21	H35	1.090473
C21	C24	1.510079
C22	H36	1.089115
C22	H38	1.090280
C22	H37	1.089730
C23	H39	1.090173
C23	H40	1.090310
C23	H41	1.090140
C24	H43	1.089790
C24	H44	1.090346
C24	H42	1.089074

Solvation input


CPCM Dielectric	-0.03797329Eh
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	-1825.70664664	Eh
Nuclear Repulsion	2444.59908991	Eh
Electronic Energy	-4270.30573655	Eh
One Electron Energy	-7365.83556695	Eh
Two Electron Energy	3095.52983040	Eh
Potential Energy	-3645.39979531	Eh
Kinetic Energy	1819.69314868	Eh
Virial Ratio	2.00330468
Dispersion correction	-0.020267749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.46978	3.50670	0.03692
y	3.40262	-2.81626	0.58637
z	11.71767	-9.72133	1.99634
μ [Debye]			5.28949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70664664	Eh
Final Single Point Energy	-1825.72691439
CPCM Dielectric	-0.03797329	Eh
Nuclear Repulsion	2444.59908991	Eh
Dispersion correction	-0.020267749	Eh

Report data

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