Triazophos_CONF9_gas

Title:	Triazophos_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390110
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Triazophos_CONF9_gas
S	1.769261	-0.414995	-1.901561
P	2.066552	0.226769	-0.125587
O	1.209243	1.541526	0.334389
O	1.838847	-0.804262	1.066514
O	3.480836	0.861719	0.214717
N	-2.097477	0.945580	0.311776
N	-0.848706	0.466764	0.204462
N	-0.803710	2.678460	0.574125
C	-3.214512	0.114979	0.109474
C	-0.123802	1.540830	0.367293
C	1.105580	-2.030771	0.931129
C	4.671337	0.509818	-0.495942
C	-2.044627	2.270023	0.526969
C	-4.405236	0.381105	0.770813
C	-3.111773	-0.961491	-0.761883
C	-5.509670	-0.421730	0.534258
C	-4.218596	-1.765361	-0.975421
C	2.025019	-3.183219	0.602303
C	5.218796	-0.834810	-0.073522
C	-5.420524	-1.497070	-0.335982
H	0.616268	-2.178162	1.893510
H	0.326596	-1.924234	0.176533
H	4.477136	0.528733	-1.570754
H	5.377608	1.306502	-0.265879
H	-2.920672	2.892603	0.617533
H	-4.470521	1.194074	1.482248
H	-2.176205	-1.154569	-1.268756
H	1.457229	-4.114353	0.603189
H	2.463293	-3.062992	-0.387876
H	2.826642	-3.279056	1.334429
H	6.185868	-0.999695	-0.549395
H	5.359916	-0.886490	1.005418
H	4.560976	-1.648535	-0.377694
H	-6.438080	-0.213332	1.048346
H	-4.141214	-2.603658	-1.654597
H	-6.282047	-2.126668	-0.511548

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	1.911629
P2	O4	1.592476
P2	O5	1.587189
P2	O3	1.635586
O3	C10	1.333451
O4	C11	1.435386
O5	C12	1.430442
N6	C9	1.406624
N6	N7	1.341719
N6	C13	1.342852
N7	C10	1.305993
N8	C10	1.341364
N8	C13	1.307256
C9	C14	1.387810
C9	C15	1.388743
C11	H21	1.089646
C11	C18	1.510507
C11	H22	1.089762
C12	C19	1.512010
C12	H24	1.089244
C12	H23	1.092379
C13	H25	1.078546
C14	H26	1.082276
C14	C16	1.385741
C15	H27	1.081428
C15	C17	1.384508
C16	C20	1.386225
C16	H34	1.081509
C17	H35	1.081670
C17	C20	1.387621
C18	H28	1.090595
C18	H29	1.089492
C18	H30	1.089859
C19	H33	1.089677
C19	H31	1.090353
C19	H32	1.089356
C20	H36	1.081406

Total SCF energy

	Value	Units
Total Energy	-1596.57684818	Eh
Nuclear Repulsion	1918.76262085	Eh
Electronic Energy	-3515.33946902	Eh
One Electron Energy	-6004.40347139	Eh
Two Electron Energy	2489.06400237	Eh
Potential Energy	-3188.14883672	Eh
Kinetic Energy	1591.57198854	Eh
Virial Ratio	2.00314460
Dispersion correction	-0.016569032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.97966	-6.01762	-1.03796
y	-16.72423	15.65879	-1.06544
z	2.02399	-1.59174	0.43225
μ [Debye]			3.93721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57684818	Eh
Final Single Point Energy	-1596.59341721
Nuclear Repulsion	1918.76262085	Eh
Dispersion correction	-0.016569032	Eh

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