pyrazophos_CONF1_gas

Title:	pyrazophos_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397783
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_CONF1_gas
S	2.966422	1.037600	-1.687678
P	3.243879	0.255054	0.033560
O	2.409361	-1.128212	0.330425
O	2.938236	1.118975	1.328376
O	4.700040	-0.284145	0.369354
O	-4.214086	1.609712	0.279909
O	-5.585977	-0.126261	-0.037568
N	-0.915419	-0.589884	0.256334
N	-2.128565	-2.619542	0.092399
N	0.328201	-0.109852	0.331702
C	-0.959920	-1.975237	0.171399
C	-3.240652	-0.498479	0.155393
C	-2.031461	0.139367	0.246006
C	-3.241855	-1.937016	0.081450
C	1.075497	-1.193461	0.283371
C	0.353371	-2.390363	0.185979
C	-4.497729	-2.744030	-0.007183
C	-4.478059	0.312614	0.117905
C	2.353782	2.426056	1.273999
C	5.589314	-0.766568	-0.645256
C	-5.299796	2.536846	0.193380
C	3.416212	3.493142	1.155407
C	5.164957	-2.100868	-1.217202
C	-5.636930	2.881651	-1.241243
H	-1.903093	1.209433	0.304747
H	0.729627	-3.395876	0.131799
H	-5.167792	-2.544435	0.827539
H	-5.057411	-2.518460	-0.913854
H	-4.229617	-3.797114	-0.007874
H	1.794255	2.525028	2.203580
H	1.643747	2.483044	0.447713
H	6.554641	-0.847169	-0.147340
H	5.676860	-0.018855	-1.436909
H	-6.172654	2.146156	0.717953
H	-4.949611	3.418289	0.729391
H	4.138154	3.428834	1.969116
H	2.951961	4.479138	1.193891
H	3.948793	3.412675	0.208096
H	5.943785	-2.468320	-1.886159
H	4.246597	-2.016300	-1.797515
H	5.015630	-2.842500	-0.433495
H	-4.766355	3.265609	-1.772664
H	-6.025306	2.020708	-1.782563
H	-6.404120	3.656366	-1.257112

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	1.911026
P2	O4	1.586293
P2	O3	1.642551
P2	O5	1.588678
O3	C15	1.336288
O4	C19	1.432831
O5	C20	1.432820
O6	C21	1.430325
O6	C18	1.333563
O7	C18	1.201776
N8	C13	1.333215
N8	C11	1.388667
N8	N10	1.335179
N9	C11	1.336825
N9	C14	1.305901
N10	C15	1.317192
C11	C16	1.377416
C12	C13	1.370110
C12	C14	1.440437
C12	C18	1.480018
C13	H25	1.079338
C14	C17	1.495442
C15	C16	1.401259
C16	H26	1.074970
C17	H29	1.086679
C17	H28	1.089118
C17	H27	1.088845
C19	H30	1.089489
C19	H31	1.090938
C19	C22	1.510462
C20	H33	1.092453
C20	H32	1.089162
C20	C23	1.512467
C21	H35	1.089440
C21	H34	1.090732
C21	C24	1.513504
C22	H37	1.090504
C22	H38	1.089732
C22	H36	1.089706
C23	H39	1.090457
C23	H40	1.089633
C23	H41	1.089272
C24	H42	1.089832
C24	H44	1.090420
C24	H43	1.088617

Total SCF energy

	Value	Units
Total Energy	-1825.68995357	Eh
Nuclear Repulsion	2483.26878139	Eh
Electronic Energy	-4308.95873496	Eh
One Electron Energy	-7442.72240802	Eh
Two Electron Energy	3133.76367307	Eh
Potential Energy	-3645.46967607	Eh
Kinetic Energy	1819.77972250	Eh
Virial Ratio	2.00324777
Dispersion correction	-0.019902852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.96455	5.73219	-0.23236
y	10.44854	-9.53054	0.91799
z	-2.43593	2.76799	0.33207
μ [Debye]			2.55064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68995357	Eh
Final Single Point Energy	-1825.70985642
Nuclear Repulsion	2483.26878139	Eh
Dispersion correction	-0.019902852	Eh

Report data

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