topramezone_CONF6_water

Title:	topramezone_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376011
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17N3O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
topramezone_CONF6_water
S	3.436536	-1.571925	0.534411
O	3.701183	2.469154	-1.216443
O	3.482895	-2.959188	0.995556
O	3.873451	-1.296770	-0.834250
O	-2.723637	0.361650	2.363543
O	-5.329243	0.776444	1.143393
N	3.030958	1.801652	-0.228585
N	-5.047450	0.218396	-1.074212
N	-4.089537	-0.186777	-1.948209
C	1.305412	0.170034	0.112116
C	1.755725	-0.995554	0.733515
C	-0.032262	0.559289	0.262241
C	2.189869	0.995117	-0.735944
C	-0.878920	-0.250280	1.025028
C	2.140221	1.026779	-2.230490
C	0.913033	-1.776140	1.507934
C	-0.406788	-1.393413	1.653835
C	3.318289	1.949135	-2.509557
C	-0.529900	1.831039	-0.363201
C	-2.320413	0.097234	1.233310
C	-3.198568	0.060672	0.105914
C	4.390702	-0.598771	1.665665
C	-4.558877	0.378300	0.151116
C	-2.990866	-0.283288	-1.251066
C	-6.404880	0.459403	-1.505649
H	2.258383	0.032792	-2.659152
H	1.185155	1.423631	-2.580268
H	1.266319	-2.674207	1.993590
H	-1.074086	-2.002449	2.249430
H	4.168822	1.415845	-2.936751
H	3.066612	2.789912	-3.153939
H	0.255148	2.582791	-0.419452
H	-0.895772	1.662837	-1.377127
H	-1.345157	2.270158	0.208595
H	5.425982	-0.930810	1.582185
H	4.312979	0.454310	1.409456
H	4.027859	-0.770968	2.676981
H	-2.073852	-0.606867	-1.719737
H	-6.517663	0.057768	-2.507257
H	-6.627764	1.524872	-1.524325
H	-7.110106	-0.042633	-0.847210
H	-4.797677	0.803437	1.956970

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	O4	1.462818
S1	O3	1.462635
S1	C11	1.788008
S1	C22	1.771213
O2	N7	1.367708
O2	C18	1.445397
O5	C20	1.228793
O6	H42	0.972213
O6	C23	1.317800
N7	C13	1.270961
N8	C23	1.328797
N8	C25	1.444589
N8	N9	1.358541
N9	C24	1.304761
C10	C13	1.477238
C10	C11	1.395534
C10	C12	1.401224
C11	C16	1.385341
C12	C19	1.502055
C12	C14	1.397883
C13	C15	1.495706
C14	C17	1.387465
C14	C20	1.497347
C15	C18	1.521993
C15	H27	1.091782
C15	H26	1.088909
C16	H28	1.080369
C16	C17	1.381917
C17	H29	1.082102
C18	H30	1.091008
C18	H31	1.088795
C19	H32	1.088391
C19	H34	1.088311
C19	H33	1.090963
C20	C21	1.429516
C21	C24	1.415218
C21	C23	1.397631
C22	H35	1.090424
C22	H37	1.088148
C22	H36	1.086583
C24	H38	1.079477
C25	H40	1.088692
C25	H39	1.085011
C25	H41	1.087624

Solvation input


CPCM Dielectric	-0.05376866Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1558.57959919	Eh
Nuclear Repulsion	2425.42449457	Eh
Electronic Energy	-3984.00409376	Eh
One Electron Energy	-6953.38363621	Eh
Two Electron Energy	2969.37954245	Eh
Potential Energy	-3111.49495897	Eh
Kinetic Energy	1552.91535979	Eh
Virial Ratio	2.00364749
Dispersion correction	-0.023709421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.48299	1.84259	-2.64040
y	7.55399	-6.35848	1.19551
z	-7.23262	6.68639	-0.54622
μ [Debye]			7.49694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.57959919	Eh
Final Single Point Energy	-1558.60330861
CPCM Dielectric	-0.05376866	Eh
Nuclear Repulsion	2425.42449457	Eh
Dispersion correction	-0.023709421	Eh

Report data

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