Triazophos_CONF7_water

Title:	Triazophos_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389995
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_CONF7_water
S	1.859191	-0.970485	-1.697082
P	2.186757	-0.237101	0.041199
O	1.417143	1.159119	0.404314
O	1.802449	-1.095964	1.316623
O	3.674969	0.214411	0.363371
N	-1.919879	0.969269	0.153057
N	-0.745207	0.326026	0.198678
N	-0.433734	2.546512	0.355201
C	-3.128411	0.264349	-0.035888
C	0.085353	1.318421	0.314641
C	1.858522	-2.541818	1.339338
C	4.571412	0.740012	-0.640924
C	-1.712993	2.284156	0.246682
C	-3.110739	-0.927814	-0.748104
C	-4.311796	0.765035	0.489152
C	-4.296056	-1.620351	-0.937036
C	-5.492479	0.068706	0.278555
C	0.469336	-3.120723	1.287621
C	4.164692	2.106964	-1.132081
C	-5.489457	-1.124783	-0.429878
H	2.469803	-2.912481	0.514984
H	2.361892	-2.800448	2.269455
H	5.539936	0.776659	-0.146607
H	4.639626	0.028653	-1.465589
H	-2.508242	3.011775	0.212950
H	-2.185090	-1.309573	-1.156523
H	-4.318153	1.678540	1.069463
H	0.532405	-4.203362	1.397779
H	-0.153401	-2.738793	2.096499
H	-0.020855	-2.908967	0.337726
H	4.947116	2.486227	-1.789903
H	3.238969	2.080704	-1.707283
H	4.049481	2.812963	-0.310097
H	-4.283593	-2.549157	-1.491247
H	-6.415874	0.457440	0.686049
H	-6.412193	-1.667658	-0.583771

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	1.914882
P2	O4	1.584943
P2	O5	1.588217
P2	O3	1.635111
O3	C10	1.344278
O4	C11	1.447119
O5	C12	1.445156
N6	C9	1.411794
N6	C13	1.334352
N6	N7	1.340036
N7	C10	1.299279
N8	C10	1.333906
N8	C13	1.310386
C9	C15	1.388075
C9	C14	1.388818
C11	H22	1.088755
C11	C18	1.505870
C11	H21	1.091153
C12	H24	1.091218
C12	C19	1.508381
C12	H23	1.087994
C13	H25	1.078419
C14	H26	1.081375
C14	C16	1.385741
C15	H27	1.082263
C15	C17	1.386808
C16	H34	1.081659
C16	C20	1.388165
C17	C20	1.387913
C17	H35	1.081584
C18	H28	1.090055
C18	H29	1.089934
C18	H30	1.089692
C19	H33	1.089663
C19	H32	1.090188
C19	H31	1.090302
C20	H36	1.081591

Solvation input


CPCM Dielectric	-0.03121863Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1596.59416294	Eh
Nuclear Repulsion	1918.02722158	Eh
Electronic Energy	-3514.62138452	Eh
One Electron Energy	-6004.47085367	Eh
Two Electron Energy	2489.84946915	Eh
Potential Energy	-3188.17917739	Eh
Kinetic Energy	1591.58501445	Eh
Virial Ratio	2.00314727
Dispersion correction	-0.016123562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48023	-0.83172	-1.31195
y	-6.58374	6.06483	-0.51892
z	0.41696	-0.07604	0.34092
μ [Debye]			3.68929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59416294	Eh
Final Single Point Energy	-1596.6102865
CPCM Dielectric	-0.03121863	Eh
Nuclear Repulsion	1918.02722158	Eh
Dispersion correction	-0.016123562	Eh

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