halosulfuron_CONF6_water

Title:	halosulfuron_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426649
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15ClN6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
halosulfuron_CONF6_water
Cl	4.244197	2.375492	-1.268418
S	1.318553	-1.742229	1.058149
O	1.262612	-1.234404	2.408670
O	1.679881	-3.121758	0.831988
O	2.053890	2.840200	0.693086
O	0.509950	1.301561	1.182539
O	0.424213	-2.086246	-1.690608
O	-5.736212	0.772590	-1.582687
O	-3.496248	0.504218	2.472672
N	3.428164	-1.205030	-0.636577
N	-0.165964	-1.442805	0.403377
N	4.140050	-0.224918	-1.171022
N	-1.617017	-1.171366	-1.390385
N	-3.673419	-0.209070	-1.490921
N	-2.536083	-0.334080	0.573293
C	2.422313	-0.728108	0.114628
C	2.490434	0.660004	0.075443
C	3.595843	0.892850	-0.753591
C	3.817760	-2.571688	-0.951283
C	1.576137	1.614156	0.711176
C	-0.398397	-1.602218	-0.939597
C	-2.651831	-0.542717	-0.725913
C	-4.680985	0.398816	-0.879510
C	-3.556385	0.272524	1.173084
C	1.230918	3.871857	1.244003
C	-4.687742	0.671387	0.483068
C	-5.750167	0.540554	-2.989856
C	-2.326777	0.117354	3.193064
H	-0.853434	-0.898766	0.946149
H	2.994292	-3.108588	-1.408922
H	4.635572	-2.503647	-1.659065
H	4.160674	-3.092449	-0.063088
H	-1.758770	-1.298557	-2.384057
H	0.279997	3.943729	0.717557
H	1.049426	3.707974	2.305476
H	1.786237	4.795101	1.111776
H	-5.515156	1.166439	0.969446
H	-4.934628	1.060460	-3.491262
H	-6.697290	0.939422	-3.341837
H	-5.699893	-0.522005	-3.224464
H	-1.444490	0.648181	2.837376
H	-2.159429	-0.958710	3.143362
H	-2.513587	0.396071	4.226147

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	C18	1.698128
S2	C16	1.771146
S2	N11	1.649901
S2	O3	1.443926
S2	O4	1.443886
O5	C25	1.430073
O5	C20	1.315963
O6	C20	1.206919
O7	C21	1.214491
O8	C27	1.426240
O8	C23	1.321994
O9	C28	1.426987
O9	C24	1.321449
N10	C19	1.455534
N10	C16	1.342944
N10	N12	1.324021
N11	C21	1.372231
N11	H29	1.031113
N12	C18	1.311417
N13	C22	1.381145
N13	C21	1.368897
N13	H33	1.011759
N14	C23	1.326099
N14	C22	1.319166
N15	C24	1.329938
N15	C22	1.320933
C16	C17	1.390335
C17	C20	1.466459
C17	C18	1.401229
C19	H32	1.085206
C19	H30	1.084341
C19	H31	1.083698
C23	C26	1.389590
C24	C26	1.383901
C25	H34	1.089294
C25	H35	1.089276
C25	H36	1.085469
C26	H37	1.079932
C27	H38	1.089410
C27	H40	1.089312
C27	H39	1.086291
C28	H42	1.090133
C28	H41	1.089368
C28	H43	1.086205

Solvation input


CPCM Dielectric	-0.03999567Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.08334656	Eh
Nuclear Repulsion	3254.63093770	Eh
Electronic Energy	-5472.71428426	Eh
One Electron Energy	-9520.47626348	Eh
Two Electron Energy	4047.76197922	Eh
Potential Energy	-4429.31516909	Eh
Kinetic Energy	2211.23182252	Eh
Virial Ratio	2.00309851
Dispersion correction	-0.024881596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.72233	19.74037	-1.98196
y	0.97333	0.64960	1.62293
z	2.24684	-2.94954	-0.70270
μ [Debye]			6.75174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.08334656	Eh
Final Single Point Energy	-2218.10822816
CPCM Dielectric	-0.03999567	Eh
Nuclear Repulsion	3254.6309377	Eh
Dispersion correction	-0.024881596	Eh

Report data

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