Triazophos_CONF68_water

Title:	Triazophos_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389996
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_CONF68_water
S	1.597390	-0.294593	-2.139799
P	2.005332	-0.223047	-0.273529
O	1.247046	0.979654	0.551849
O	1.666497	-1.553635	0.508987
O	3.495986	0.097176	0.164389
N	-2.093188	0.854156	0.318630
N	-0.922655	0.207444	0.237858
N	-0.595341	2.366932	0.771429
C	-3.310568	0.210127	0.008284
C	-0.083701	1.162797	0.509727
C	1.909902	-1.743331	1.927713
C	4.305103	1.082733	-0.522023
C	-1.876949	2.132161	0.636652
C	-3.312528	-0.825978	-0.916314
C	-4.486664	0.625534	0.617597
C	-4.510310	-1.446348	-1.234467
C	-5.679701	0.005922	0.277169
C	3.115486	-2.620536	2.143370
C	5.270528	0.408225	-1.461885
C	-5.696625	-1.030336	-0.645879
H	2.023841	-0.783073	2.432667
H	1.007034	-2.213200	2.314000
H	3.670412	1.793364	-1.054357
H	4.827661	1.628179	0.261527
H	-2.667303	2.858015	0.742483
H	-2.392335	-1.139687	-1.389508
H	-4.478797	1.414335	1.358640
H	3.233505	-2.800403	3.212185
H	2.997855	-3.587320	1.654245
H	4.029989	-2.152894	1.780576
H	4.747604	-0.119452	-2.258892
H	5.908892	1.163611	-1.920578
H	5.912400	-0.298415	-0.936078
H	-4.513346	-2.253712	-1.954425
H	-6.597711	0.329225	0.748803
H	-6.629319	-1.514554	-0.901681

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	1.911674
P2	O3	1.644000
P2	O5	1.586305
P2	O4	1.580381
O3	C10	1.343951
O4	C11	1.451900
O5	C12	1.448156
N6	C9	1.411773
N6	C13	1.334614
N6	N7	1.339742
N7	C10	1.300175
N8	C13	1.309886
N8	C10	1.334243
C9	C15	1.388174
C9	C14	1.388668
C11	C18	1.506463
C11	H21	1.090897
C11	H22	1.088653
C12	H24	1.088361
C12	C19	1.506767
C12	H23	1.091425
C13	H25	1.078297
C14	H26	1.081241
C14	C16	1.385916
C15	H27	1.082319
C15	C17	1.386776
C16	H34	1.081751
C16	C20	1.388108
C17	C20	1.387853
C17	H35	1.081529
C18	H28	1.090250
C18	H30	1.089323
C18	H29	1.089840
C19	H32	1.090191
C19	H31	1.089547
C19	H33	1.089868
C20	H36	1.081582

Solvation input


CPCM Dielectric	-0.03377802Eh
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	-1596.59483145	Eh
Nuclear Repulsion	1895.30197263	Eh
Electronic Energy	-3491.89680408	Eh
One Electron Energy	-5958.81899402	Eh
Two Electron Energy	2466.92218993	Eh
Potential Energy	-3188.17036167	Eh
Kinetic Energy	1591.57553021	Eh
Virial Ratio	2.00315367
Dispersion correction	-0.015528605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.45034	-9.42699	-0.97665
y	-6.61207	6.78546	0.17339
z	5.01103	-3.42689	1.58414
μ [Debye]			4.75078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59483145	Eh
Final Single Point Energy	-1596.61036006
CPCM Dielectric	-0.03377802	Eh
Nuclear Repulsion	1895.30197263	Eh
Dispersion correction	-0.015528605	Eh

Report data

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