propyrisulfuron_CONF12_gas

Title:	propyrisulfuron_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428030
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF12_gas
Cl	-4.881675	-0.361577	1.530517
S	-1.950745	-1.426838	-0.229571
O	-1.700332	-1.677926	-1.629940
O	-2.712416	-2.335994	0.579109
O	-0.999952	-0.488383	2.471455
O	3.219771	-1.896283	-1.979752
O	5.730946	-0.437119	1.644052
N	-2.126268	1.283735	-0.559582
N	-1.011286	1.368133	-1.265705
N	-3.961707	1.899225	0.540737
N	-0.417988	-1.215792	0.392557
N	1.194714	-0.636036	1.960437
N	2.189315	-1.281449	-0.039021
N	3.459520	-0.543904	1.807785
C	-2.664777	0.145719	-0.026920
C	-0.668060	2.562781	-1.658094
C	0.589982	2.668311	-2.474121
C	-2.946092	2.323739	-0.188741
C	1.761051	1.854926	-1.929358
C	-1.436183	3.718920	-1.352645
C	-2.576632	3.605764	-0.618207
C	-3.792041	0.583746	0.651344
C	2.197673	2.282480	-0.536787
C	-0.158170	-0.772525	1.660701
C	2.321109	-0.834587	1.200261
C	3.304458	-1.446117	-0.742136
C	4.562064	-0.710575	1.093664
C	4.556567	-1.161610	-0.222505
C	1.944539	-2.257740	-2.494948
C	5.756769	0.016304	2.988654
H	0.365561	2.345890	-3.495223
H	0.875008	3.720865	-2.545383
H	2.596581	1.956349	-2.625239
H	1.492321	0.798381	-1.922642
H	-1.097693	4.682859	-1.705562
H	-3.191998	4.452473	-0.350460
H	2.432243	3.347962	-0.500811
H	1.424048	2.088667	0.206896
H	3.092787	1.743858	-0.225707
H	1.371155	-0.299418	2.895098
H	5.463340	-1.296728	-0.791514
H	2.129129	-2.627885	-3.499405
H	1.264085	-1.406752	-2.549099
H	1.475744	-3.045177	-1.903666
H	5.333326	-0.720223	3.671780
H	5.214795	0.954557	3.109532
H	6.806072	0.169797	3.225564
H	0.373501	-1.358876	-0.241188

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.689344
S2	C15	1.738921
S2	N11	1.667611
S2	O3	1.444571
S2	O4	1.435504
O5	C24	1.202770
O6	C29	1.422074
O6	C26	1.319665
O7	C30	1.419230
O7	C27	1.320602
N8	C18	1.375225
N8	C15	1.367041
N8	N9	1.322466
N9	C16	1.303440
N10	C22	1.330979
N10	C18	1.320539
N11	C24	1.368276
N11	H48	1.023992
N12	C24	1.392396
N12	C25	1.373337
N12	H40	1.008977
N13	C26	1.328544
N13	C25	1.323962
N14	C27	1.324142
N14	C25	1.322710
C15	C22	1.386591
C16	C17	1.503232
C16	C20	1.421256
C17	C19	1.526357
C17	H31	1.094061
C17	H32	1.092789
C18	C21	1.401617
C19	C23	1.520755
C19	H33	1.092084
C19	H34	1.090206
C20	C21	1.361186
C20	H35	1.080881
C21	H36	1.080407
C23	H37	1.091590
C23	H38	1.090469
C23	H39	1.090006
C26	C28	1.385185
C27	C28	1.391317
C28	H41	1.079011
C29	H43	1.090931
C29	H44	1.090615
C29	H42	1.086285
C30	H46	1.090260
C30	H45	1.090155
C30	H47	1.086611

Total SCF energy

	Value	Units
Total Energy	-2238.46825582	Eh
Nuclear Repulsion	3591.97668266	Eh
Electronic Energy	-5830.44493847	Eh
One Electron Energy	-10215.05050905	Eh
Two Electron Energy	4384.60557058	Eh
Potential Energy	-4469.95571002	Eh
Kinetic Energy	2231.48745420	Eh
Virial Ratio	2.00312832
Dispersion correction	-0.031281548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.68009	-38.72148	2.95860
y	14.59990	-12.57983	2.02007
z	-12.02247	11.14249	-0.87998
μ [Debye]			9.37657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46825582	Eh
Final Single Point Energy	-2238.49953737
Nuclear Repulsion	3591.97668266	Eh
Dispersion correction	-0.031281548	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License