pyrazophos_CONF17_gas

Title:	pyrazophos_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397775
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_CONF17_gas
S	2.749149	1.884747	1.885019
P	3.143928	0.401040	0.751630
O	2.298607	-0.978741	0.998005
O	4.563245	-0.295988	0.910789
O	3.036079	0.631287	-0.820803
O	-4.182198	1.355333	-0.997857
O	-5.555920	-0.389692	-0.753092
N	-0.955000	-0.618728	0.198887
N	-2.184839	-2.596102	0.638521
N	0.278078	-0.109180	0.267595
C	-1.025114	-1.931354	0.646949
C	-3.244455	-0.631306	-0.231188
C	-2.042195	0.026447	-0.223988
C	-3.268109	-1.999438	0.218749
C	0.990007	-1.097890	0.769235
C	0.255564	-2.262418	1.031097
C	-4.514439	-2.826145	0.242143
C	-4.456012	0.089238	-0.682031
C	5.715648	0.432010	1.346837
C	2.297424	1.698432	-1.430572
C	-5.256782	2.185641	-1.447650
C	6.237773	1.387638	0.296768
C	1.621574	1.170966	-2.672983
C	-5.545077	2.001944	-2.921712
H	-1.899918	1.049723	-0.537082
H	0.605295	-3.195995	1.433191
H	-4.262305	-3.815809	0.613302
H	-5.277928	-2.387857	0.883195
H	-4.957301	-2.916953	-0.748520
H	6.455155	-0.334016	1.576622
H	5.481839	0.965652	2.270939
H	3.004075	2.494477	-1.674777
H	1.566644	2.103450	-0.730617
H	-6.150120	2.001305	-0.849381
H	-4.918818	3.201534	-1.245532
H	6.428462	0.878994	-0.647473
H	7.175373	1.825315	0.640509
H	5.540326	2.206530	0.119429
H	0.911729	0.384128	-2.422762
H	2.342977	0.773652	-3.386486
H	1.077389	1.979240	-3.162747
H	-6.314878	2.710272	-3.229772
H	-4.658500	2.191665	-3.526565
H	-5.910775	1.000078	-3.139851

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	1.908352
P2	O4	1.589226
P2	O5	1.592856
P2	O3	1.636785
O3	C15	1.333779
O4	C19	1.431136
O5	C20	1.433955
O6	C18	1.333310
O6	C21	1.430544
O7	C18	1.201758
N8	N10	1.335980
N8	C13	1.333067
N8	C11	1.388763
N9	C11	1.336758
N9	C14	1.306021
N10	C15	1.317586
C11	C16	1.377428
C12	C13	1.370445
C12	C14	1.440412
C12	C18	1.479971
C13	H25	1.079520
C14	C17	1.495771
C15	C16	1.401465
C16	H26	1.074969
C17	H28	1.089018
C17	H27	1.086630
C17	H29	1.088938
C19	H30	1.089251
C19	C22	1.512774
C19	H31	1.092431
C20	C23	1.509496
C20	H32	1.092099
C20	H33	1.089961
C21	H35	1.089546
C21	C24	1.513181
C21	H34	1.090852
C22	H36	1.089345
C22	H38	1.090168
C22	H37	1.090327
C23	H41	1.090556
C23	H40	1.089664
C23	H39	1.088855
C24	H43	1.089890
C24	H42	1.090515
C24	H44	1.088602

Total SCF energy

	Value	Units
Total Energy	-1825.68933878	Eh
Nuclear Repulsion	2488.64910285	Eh
Electronic Energy	-4314.33844163	Eh
One Electron Energy	-7453.29388760	Eh
Two Electron Energy	3138.95544597	Eh
Potential Energy	-3645.46386808	Eh
Kinetic Energy	1819.77452930	Eh
Virial Ratio	2.00325030
Dispersion correction	-0.020466265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.29890	6.15571	-0.14320
y	10.74619	-9.85255	0.89364
z	-17.87259	16.67078	-1.20181
μ [Debye]			3.82407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68933878	Eh
Final Single Point Energy	-1825.70980504
Nuclear Repulsion	2488.64910285	Eh
Dispersion correction	-0.020466265	Eh

Report data

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