chlorsulfuron_CONF8_octanol

Title:	chlorsulfuron_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428264
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H12ClN5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
chlorsulfuron_CONF8_octanol
Cl	1.087244	-0.044130	-2.069547
S	1.718372	-1.255145	0.882057
O	1.482981	-2.382985	0.005184
O	2.228331	-1.476894	2.216320
O	0.918064	1.305141	2.165808
O	-3.357806	-1.889815	-1.156632
N	0.241968	-0.495523	0.958682
N	-1.197311	1.278886	1.371101
N	-3.319811	1.640986	0.622863
N	-2.221286	-0.363350	0.085105
N	-4.411098	0.010487	-0.674950
C	2.765951	-0.068607	0.086505
C	2.495700	0.422298	-1.189366
C	3.903792	0.347375	0.764738
C	3.357759	1.334154	-1.774243
C	4.772227	1.247347	0.171236
C	0.056882	0.724316	1.547800
C	4.495461	1.740310	-1.093801
C	-2.279565	0.828223	0.666291
C	-4.363662	1.186541	-0.066901
C	-3.314830	-0.722929	-0.564706
C	-5.563733	2.060875	-0.136658
C	-2.220330	-2.749728	-1.079399
H	-0.542193	-0.899004	0.429175
H	4.113225	-0.026523	1.756606
H	3.142685	1.723677	-2.759652
H	5.658062	1.565701	0.702589
H	5.164977	2.449362	-1.561500
H	-5.277723	3.092567	-0.336739
H	-6.257539	1.719496	-0.900377
H	-6.080343	2.052102	0.825491
H	-1.973362	-2.997846	-0.047151
H	-1.353614	-2.312235	-1.575705
H	-2.503800	-3.657769	-1.603606
H	-1.314803	2.188340	1.800399

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	C13	1.725115
S2	C12	1.771496
S2	N7	1.662127
S2	O3	1.447874
S2	O4	1.445506
O5	C17	1.208688
O6	C23	1.428029
O6	C21	1.309140
N7	C17	1.367232
N7	H24	1.028632
N8	C17	1.382668
N8	C19	1.367892
N8	H35	1.012525
N9	C20	1.331135
N9	C19	1.320826
N10	C19	1.327034
N10	C21	1.321889
N11	C20	1.324793
N11	C21	1.323577
C12	C13	1.393510
C12	C14	1.388425
C13	C15	1.384452
C14	C16	1.384331
C14	H25	1.080492
C15	C18	1.386481
C15	H26	1.081210
C16	C18	1.385616
C16	H27	1.080920
C18	H28	1.081549
C20	C22	1.486437
C22	H31	1.092105
C22	H29	1.089138
C22	H30	1.086818
C23	H33	1.090374
C23	H32	1.089996
C23	H34	1.086134

Solvation input


CPCM Dielectric	-0.03581958Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1897.73941938	Eh
Nuclear Repulsion	2374.59436041	Eh
Electronic Energy	-4272.33377979	Eh
One Electron Energy	-7325.26691435	Eh
Two Electron Energy	3052.93313456	Eh
Potential Energy	-3789.78667790	Eh
Kinetic Energy	1892.04725852	Eh
Virial Ratio	2.00300847
Dispersion correction	-0.019001397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.41814	8.15538	-0.26276
y	4.71126	-2.96985	1.74140
z	-0.37631	-0.97044	-1.34675
μ [Debye]			5.63527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.73941938	Eh
Final Single Point Energy	-1897.75842078
CPCM Dielectric	-0.03581958	Eh
Nuclear Repulsion	2374.59436041	Eh
Dispersion correction	-0.019001397	Eh

Report data

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