pyrazophos_CONF248_gas

Title:	pyrazophos_CONF248_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397759
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_CONF248_gas
S	3.558093	-0.543137	-1.740555
P	3.299873	0.201789	0.003322
O	2.092047	-0.419598	0.893215
O	2.954506	1.749115	0.098020
O	4.496706	0.039558	1.038819
O	-4.833545	1.374980	0.736408
O	-5.838546	-0.184067	-0.509523
N	-1.205884	-0.190486	0.296791
N	-1.983117	-1.838536	-1.223733
N	-0.100332	0.251620	0.897525
C	-0.978283	-1.267429	-0.550881
C	-3.477365	-0.259896	-0.217755
C	-2.433866	0.309548	0.461094
C	-3.196061	-1.379548	-1.082218
C	0.832630	-0.549904	0.429466
C	0.374151	-1.515584	-0.475028
C	-4.253204	-2.083617	-1.872497
C	-4.840908	0.284628	-0.030805
C	3.447008	2.699577	-0.853473
C	5.363924	-1.100806	1.030803
C	-6.087741	1.996020	1.033566
C	4.930868	2.951509	-0.709790
C	4.684420	-2.356513	1.529529
C	-6.810627	1.308646	2.171818
H	-2.521883	1.146869	1.136805
H	0.941036	-2.265643	-0.995689
H	-5.008736	-2.530411	-1.227970
H	-4.779552	-1.404506	-2.541554
H	-3.777596	-2.864994	-2.459135
H	2.876906	3.606690	-0.657829
H	3.208004	2.359030	-1.863672
H	6.191736	-0.822994	1.681923
H	5.758993	-1.248842	0.022825
H	-5.827647	3.018749	1.304129
H	-6.711614	2.030677	0.139377
H	5.226047	3.763560	-1.374649
H	5.515193	2.073725	-0.985461
H	5.189937	3.236821	0.309028
H	4.231937	-2.203529	2.508344
H	5.422265	-3.154320	1.617846
H	3.913148	-2.699287	0.840379
H	-6.189837	1.261481	3.066193
H	-7.709929	1.872501	2.421772
H	-7.116934	0.299007	1.904303

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	1.913818
P2	O3	1.623846
P2	O5	1.590906
P2	O4	1.588227
O3	C15	1.348397
O4	C19	1.432227
O5	C20	1.432676
O6	C18	1.333243
O6	C21	1.430734
O7	C18	1.201719
N8	N10	1.333636
N8	C11	1.389301
N8	C13	1.336027
N9	C14	1.304580
N9	C11	1.337380
N10	C15	1.316031
C11	C16	1.377103
C12	C18	1.480103
C12	C14	1.442237
C12	C13	1.368938
C13	H25	1.079555
C14	C17	1.495930
C15	C16	1.400304
C16	H26	1.074726
C17	H29	1.086691
C17	H28	1.088977
C17	H27	1.088976
C19	H30	1.089104
C19	C22	1.511938
C19	H31	1.092519
C20	C23	1.512367
C20	H32	1.089224
C20	H33	1.092709
C21	H34	1.089416
C21	H35	1.090868
C21	C24	1.513494
C22	H36	1.090227
C22	H37	1.089924
C22	H38	1.089270
C23	H40	1.090280
C23	H39	1.089139
C23	H41	1.089625
C24	H42	1.089730
C24	H43	1.090483
C24	H44	1.088466

Total SCF energy

	Value	Units
Total Energy	-1825.68857996	Eh
Nuclear Repulsion	2454.98927158	Eh
Electronic Energy	-4280.67785154	Eh
One Electron Energy	-7386.18337903	Eh
Two Electron Energy	3105.50552749	Eh
Potential Energy	-3645.46468564	Eh
Kinetic Energy	1819.77610568	Eh
Virial Ratio	2.00324901
Dispersion correction	-0.019778496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.25424	4.15316	-0.10107
y	5.05506	-4.11122	0.94384
z	4.85566	-4.13210	0.72355
μ [Debye]			3.03378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68857996	Eh
Final Single Point Energy	-1825.70835845
Nuclear Repulsion	2454.98927158	Eh
Dispersion correction	-0.019778496	Eh

Report data

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