Triazophos_CONF59_gas

Title:	Triazophos_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390119
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_CONF59_gas
S	2.382977	-0.753220	-1.567325
P	2.411039	-0.087351	0.223791
O	1.000046	0.573875	0.730299
O	2.791783	-1.066838	1.406101
O	3.370553	1.134912	0.553241
N	-2.184052	-0.250387	0.124265
N	-1.229680	0.688370	0.215861
N	-0.376515	-1.344344	0.634029
C	-3.522039	0.089635	-0.150547
C	-0.177628	-0.019843	0.520449
C	3.184614	-2.436227	1.251656
C	3.539036	2.218072	-0.372301
C	-1.653261	-1.456810	0.378263
C	-4.367224	-0.843589	-0.736318
C	-3.985853	1.357620	0.172483
C	-5.692154	-0.512772	-0.969578
C	-5.308512	1.679624	-0.081060
C	2.250484	-3.326930	2.033985
C	4.858746	2.088055	-1.095592
C	-6.168496	0.747427	-0.643150
H	3.187134	-2.706821	0.193861
H	4.208241	-2.512107	1.621514
H	2.713080	2.252724	-1.086893
H	3.498878	3.129957	0.223407
H	-2.224560	-2.370924	0.393687
H	-3.997034	-1.815360	-1.035430
H	-3.313082	2.078958	0.613642
H	1.234230	-3.245127	1.653383
H	2.576394	-4.363586	1.942094
H	2.247049	-3.069076	3.092642
H	4.874732	1.192260	-1.714934
H	5.010893	2.951105	-1.744166
H	5.691079	2.043341	-0.393864
H	-6.348468	-1.241570	-1.425399
H	-5.669497	2.667979	0.169582
H	-7.201276	1.004549	-0.834465

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	1.911090
P2	O5	1.588437
P2	O4	1.581840
P2	O3	1.638497
O3	C10	1.335460
O4	C11	1.432967
O5	C12	1.434660
N6	C9	1.407603
N6	C13	1.342278
N6	N7	1.341820
N7	C10	1.304283
N8	C10	1.344157
N8	C13	1.306960
C9	C15	1.388257
C9	C14	1.388658
C11	H22	1.091038
C11	H21	1.091860
C11	C18	1.509301
C12	H24	1.089961
C12	H23	1.092724
C12	C19	1.510526
C13	H25	1.078065
C14	H26	1.082057
C14	C16	1.385384
C15	H27	1.080542
C15	C17	1.384701
C16	H34	1.081512
C16	C20	1.386203
C17	H35	1.081655
C17	C20	1.387267
C18	H28	1.088266
C18	H29	1.090558
C18	H30	1.089612
C19	H33	1.089587
C19	H31	1.089169
C19	H32	1.090253
C20	H36	1.081364

Total SCF energy

	Value	Units
Total Energy	-1596.57824077	Eh
Nuclear Repulsion	1874.20225465	Eh
Electronic Energy	-3470.78049543	Eh
One Electron Energy	-5915.55697876	Eh
Two Electron Energy	2444.77648333	Eh
Potential Energy	-3188.14571042	Eh
Kinetic Energy	1591.56746965	Eh
Virial Ratio	2.00314832
Dispersion correction	-0.014908547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.29715	-4.40940	-1.11225
y	-1.92182	1.69888	-0.22294
z	0.60954	-0.44568	0.16387
μ [Debye]			2.91329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57824077	Eh
Final Single Point Energy	-1596.59314932
Nuclear Repulsion	1874.20225465	Eh
Dispersion correction	-0.014908547	Eh

Report data

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