nicosulfuron_CONF175_octanol

Title:	nicosulfuron_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428725
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
nicosulfuron_CONF175_octanol
S	1.285275	-0.673648	1.935212
O	2.200164	-1.755439	1.565967
O	-0.229888	-1.415487	1.873108
O	-3.214466	-3.568214	1.706222
O	-0.216554	1.719517	1.464523
O	1.483917	3.520155	-4.862443
O	3.360153	-0.398819	-3.224708
N	-2.773961	-1.940437	0.198954
N	1.138658	0.196157	0.503258
N	-0.769145	-0.462526	3.892677
N	0.435011	2.077931	-0.671763
N	0.953073	2.796696	-2.764899
N	1.898155	0.798295	-1.944789
C	-1.154603	-1.106184	2.819559
C	-2.460848	-1.537542	2.586787
C	-2.842201	-2.430696	1.444873
C	-3.389936	-1.255897	3.576059
C	-3.007745	-0.536797	4.699192
C	-1.681081	-0.167760	4.812806
C	-2.502801	-0.562259	-0.135103
C	-3.054364	-2.790043	-0.937991
C	0.420582	1.353503	0.495994
C	1.131958	1.870270	-1.842345
C	1.620235	2.629619	-3.897716
C	2.569411	0.648143	-3.081982
C	2.470462	1.553122	-4.125539
C	0.620799	4.634648	-4.653835
C	3.487304	-1.321638	-2.145543
H	-4.414695	-1.585447	3.462082
H	1.656089	-0.085143	-0.338554
H	-1.328538	0.376877	5.680250
H	-3.299846	-0.178434	-0.774730
H	-2.464497	0.070976	0.745867
H	-1.563962	-0.472540	-0.684812
H	-3.121278	-3.830790	-0.638687
H	-2.256113	-2.692641	-1.675583
H	-3.994287	-2.503170	-1.414479
H	-0.127305	2.918637	-0.650148
H	3.016817	1.432330	-5.049559
H	0.670967	5.218724	-5.569093
H	0.951152	5.250781	-3.817397
H	-0.409593	4.321922	-4.484015
H	4.195179	-2.073364	-2.484578
H	2.539415	-1.810595	-1.916680
H	3.885252	-0.844258	-1.249086
H	-3.718023	-0.285057	5.473397

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	O3	1.688165
S1	N9	1.681829
S1	O2	1.464116
O3	C14	1.358873
O4	C16	1.225084
O5	C22	1.215713
O6	C27	1.424986
O6	C24	1.319975
O7	C28	1.425608
O7	C25	1.319762
N8	C21	1.446755
N8	C20	1.443779
N8	C16	1.340643
N9	C22	1.362034
N9	H30	1.027381
N10	C19	1.328590
N10	C14	1.309372
N11	C23	1.378086
N11	C22	1.374285
N11	H38	1.011659
N12	C24	1.325253
N12	C23	1.319610
N13	C25	1.329037
N13	C23	1.321621
C14	C15	1.395180
C15	C16	1.499040
C15	C17	1.386069
C17	C18	1.387300
C17	H29	1.082462
C18	C19	1.381714
C18	H46	1.080399
C19	H31	1.083224
C20	H32	1.091662
C20	H34	1.091626
C20	H33	1.085616
C21	H37	1.092150
C21	H36	1.091207
C21	H35	1.084995
C24	C26	1.390552
C25	C26	1.384843
C26	H39	1.080235
C27	H41	1.090129
C27	H42	1.090112
C27	H40	1.086903
C28	H44	1.090849
C28	H45	1.090821
C28	H43	1.086795

Solvation input


CPCM Dielectric	-0.04445314Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1760.68290438	Eh
Nuclear Repulsion	2938.67991642	Eh
Electronic Energy	-4699.36282080	Eh
One Electron Energy	-8254.66488985	Eh
Two Electron Energy	3555.30206905	Eh
Potential Energy	-3515.13384882	Eh
Kinetic Energy	1754.45094444	Eh
Virial Ratio	2.00355209
Dispersion correction	-0.024743203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.34552	8.84618	-0.49934
y	2.55922	0.32770	2.88691
z	-14.81714	12.12479	-2.69235
μ [Debye]			10.11379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68290438	Eh
Final Single Point Energy	-1760.70764758
CPCM Dielectric	-0.04445314	Eh
Nuclear Repulsion	2938.67991642	Eh
Dispersion correction	-0.024743203	Eh

Report data

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