pyrazophos_CONF294_gas

Title:	pyrazophos_CONF294_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397744
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_CONF294_gas
S	3.581808	1.146710	-1.473650
P	3.518678	-0.019503	0.038600
O	2.197515	-0.948746	0.189146
O	3.536037	0.644096	1.486028
O	4.650187	-1.129881	0.149283
O	-5.747178	-0.020209	-0.400092
O	-4.880491	-2.067596	-0.540473
N	-1.126437	-0.654272	-0.038253
N	-1.917684	1.549055	0.340507
N	-0.005311	-1.374646	-0.096132
C	-0.901676	0.686796	0.241283
C	-3.421014	-0.250737	-0.139480
C	-2.362600	-1.117373	-0.222588
C	-3.142017	1.129492	0.162397
C	0.935606	-0.489038	0.153169
C	0.462891	0.814192	0.372793
C	-4.199242	2.180543	0.309970
C	-4.742112	-0.883161	-0.376027
C	4.432612	1.711782	1.814495
C	5.273595	-1.707573	-1.006184
C	-7.060311	-0.544830	-0.623025
C	3.813158	2.538190	2.914918
C	4.353258	-2.638353	-1.761608
C	-8.027816	0.613306	-0.585448
H	-2.468234	-2.171681	-0.435212
H	1.013967	1.712580	0.582276
H	-4.926231	1.920305	1.078017
H	-3.715407	3.113899	0.584130
H	-4.752724	2.330979	-0.615884
H	4.619608	2.325061	0.929178
H	5.383547	1.280488	2.134214
H	6.135946	-2.244692	-0.613779
H	5.636822	-0.909354	-1.657793
H	-7.093850	-1.055896	-1.587555
H	-7.298710	-1.283261	0.145386
H	4.499682	3.334629	3.201545
H	3.606576	1.937093	3.799281
H	2.882589	2.999460	2.586323
H	3.935950	-3.404383	-1.109558
H	4.915616	-3.135059	-2.552629
H	3.531819	-2.098441	-2.231893
H	-8.014364	1.116822	0.380787
H	-7.804262	1.347876	-1.358777
H	-9.039738	0.246897	-0.756226

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	1.910743
P2	O4	1.592392
P2	O5	1.589183
P2	O3	1.622229
O3	C15	1.343518
O4	C19	1.432372
O5	C20	1.434388
O6	C18	1.324924
O6	C21	1.431518
O7	C18	1.203776
N8	C13	1.332869
N8	N10	1.333871
N8	C11	1.388208
N9	C14	1.306425
N9	C11	1.336267
N10	C15	1.315970
C11	C16	1.376796
C12	C18	1.483649
C12	C13	1.370476
C12	C14	1.440139
C13	H25	1.080709
C14	C17	1.498069
C15	C16	1.403603
C16	H26	1.074555
C17	H28	1.086468
C17	H27	1.089097
C17	H29	1.089118
C19	H31	1.092022
C19	H30	1.093099
C19	C22	1.509173
C20	H32	1.089095
C20	C23	1.511303
C20	H33	1.092557
C21	H34	1.092077
C21	H35	1.092048
C21	C24	1.509555
C22	H36	1.089856
C22	H38	1.089359
C22	H37	1.089078
C23	H40	1.090265
C23	H41	1.089695
C23	H39	1.089090
C24	H44	1.089682
C24	H43	1.089774
C24	H42	1.089642

Total SCF energy

	Value	Units
Total Energy	-1825.68916300	Eh
Nuclear Repulsion	2436.47178869	Eh
Electronic Energy	-4262.16095169	Eh
One Electron Energy	-7348.98603024	Eh
Two Electron Energy	3086.82507856	Eh
Potential Energy	-3645.46412636	Eh
Kinetic Energy	1819.77496336	Eh
Virial Ratio	2.00324996
Dispersion correction	-0.019631590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.32946	10.82896	-0.50050
y	6.59516	-6.06705	0.52811
z	2.91846	-2.48361	0.43485
μ [Debye]			2.15453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.689163	Eh
Final Single Point Energy	-1825.70879459
Nuclear Repulsion	2436.47178869	Eh
Dispersion correction	-0.019631590	Eh

Report data

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