bensulfuron_CONF461_gas

Title:	bensulfuron_CONF461_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427510
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
bensulfuron_CONF461_gas
S	2.238434	-1.608090	0.691038
O	2.890501	-2.841358	1.040423
O	2.659979	-0.343191	1.265134
O	2.768818	2.542971	-0.143842
O	3.887814	0.984826	-1.285060
O	0.041370	-3.619912	0.064937
O	-5.149161	0.588787	-0.216227
O	-1.276704	2.302840	1.682113
N	0.605274	-1.652770	1.081742
N	-1.604051	-2.159052	0.569451
N	-3.378564	-0.790603	0.190312
N	-1.415811	0.080887	1.170378
C	2.217097	-1.454411	-1.114667
C	1.260282	-0.383744	-1.538896
C	1.503719	0.980982	-1.335480
C	0.025888	-0.771178	-2.050280
C	0.497857	1.906193	-1.599335
C	-0.962576	0.157509	-2.335545
C	-0.731393	1.500826	-2.093992
C	2.851414	1.468284	-0.920088
C	-0.270758	-2.559124	0.543402
C	-2.144310	-0.894208	0.652901
C	-3.916972	0.418953	0.231937
C	-1.962775	1.291754	1.189333
C	-3.244044	1.533072	0.717242
C	3.998799	3.084105	0.323163
C	-5.849728	-0.539787	-0.713697
C	0.015594	2.061178	2.225575
H	1.928869	-2.432130	-1.499643
H	3.251981	-1.259529	-1.393077
H	-0.164870	-1.823468	-2.222663
H	0.204002	-0.752462	1.366294
H	0.678775	2.958319	-1.428999
H	-1.912655	-0.172635	-2.733872
H	-1.500908	2.234079	-2.293719
H	-2.231107	-2.845753	0.177181
H	-3.692483	2.514187	0.743397
H	4.630540	3.417596	-0.500077
H	3.732888	3.935002	0.944268
H	4.546705	2.353530	0.917395
H	-5.346118	-0.983240	-1.573365
H	-5.974493	-1.308838	0.049074
H	-6.825066	-0.168946	-1.017209
H	0.361989	3.023778	2.591245
H	-0.023995	1.355130	3.056013
H	0.714631	1.694296	1.475875

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	C13	1.812358
S1	N9	1.679839
S1	O3	1.451639
S1	O2	1.438128
O4	C26	1.422594
O4	C20	1.328282
O5	C20	1.200442
O6	C21	1.204834
O7	C27	1.418432
O7	C23	1.322114
O8	C28	1.422598
O8	C24	1.317505
N9	C21	1.370664
N9	H32	1.025935
N10	C21	1.392267
N10	C22	1.377924
N10	H36	1.009274
N11	C23	1.324629
N11	C22	1.322159
N12	C24	1.328807
N12	C22	1.322612
C13	C14	1.497262
C13	H29	1.089595
C13	H30	1.089255
C14	C15	1.401113
C14	C16	1.391168
C15	C20	1.492078
C15	C17	1.391903
C16	C18	1.385964
C16	H31	1.083245
C17	C19	1.385664
C17	H33	1.081071
C18	C19	1.384303
C18	H34	1.081808
C19	H35	1.081529
C23	C25	1.389106
C24	C25	1.386634
C25	H37	1.079059
C26	H38	1.089971
C26	H40	1.089519
C26	H39	1.086511
C27	H41	1.090552
C27	H42	1.090333
C27	H43	1.086705
C28	H45	1.090733
C28	H46	1.088717
C28	H44	1.086417

Total SCF energy

	Value	Units
Total Energy	-1764.50368675	Eh
Nuclear Repulsion	3163.67880821	Eh
Electronic Energy	-4928.18249495	Eh
One Electron Energy	-8709.61299180	Eh
Two Electron Energy	3781.43049685	Eh
Potential Energy	-3522.69718981	Eh
Kinetic Energy	1758.19350307	Eh
Virial Ratio	2.00358902
Dispersion correction	-0.033277887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.97353	4.67891	-2.29462
y	11.67162	-9.79292	1.87870
z	-3.33416	2.73194	-0.60222
μ [Debye]			7.69181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50368675	Eh
Final Single Point Energy	-1764.53696463
Nuclear Repulsion	3163.67880821	Eh
Dispersion correction	-0.033277887	Eh

Report data

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